Dateien nach "Kaffee/xanthine" hochladen
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9
Kaffee/xanthine/orca.nmrspec
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9
Kaffee/xanthine/orca.nmrspec
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NMRShieldingFile = "orca_nmr" #property file for shieldings
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NMRCouplingFile = "orca_sscc" #property file for couplings
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NMRSpecFreq = 100.00 #spectrometer freq [MHz] (default 400)
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PrintLevel = 0 #PrintLevel for debugging info
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NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
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#NMREquiv
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#end #end equiv nucl block
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END #essential end of input
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17
Kaffee/xanthine/orca.xyz
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17
Kaffee/xanthine/orca.xyz
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15
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Coordinates from ORCA-job orca E -561.457565167897
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N 1.50577669757751 0.61942263928202 -0.14591900098075
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C 1.70464648662690 -0.75411508658341 -0.37877114398560
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N 0.53391292866146 -1.51439910412698 -0.31183788697165
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C 0.32071833014801 1.34281389207693 0.13997747042715
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C -0.80134602220420 0.43147558046281 0.17634610626512
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C -0.68798947791083 -0.94209078835970 -0.04317903716421
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N -2.14734204197090 0.63390836576679 0.40960198615408
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C -2.75036847028740 -0.58795267339734 0.32074699444413
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N -1.89159435860614 -1.57185605874678 0.04614889589746
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H -3.83049294798809 -0.71869873224436 0.46480614528847
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O 2.80166571561155 -1.23391536235720 -0.61702836596874
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O 0.31634793242259 2.55632725928623 0.31908900058111
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H -2.57757950136639 1.53847134911518 0.60805685953489
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H 0.62188687271686 -2.51856243880326 -0.47576857266584
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H 2.36296648106910 1.17764095622908 -0.19403397125563
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2477
Kaffee/xanthine/orca_nmr.out
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2477
Kaffee/xanthine/orca_nmr.out
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File diff suppressed because it is too large
Load Diff
75
Kaffee/xanthine/output
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Kaffee/xanthine/output
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Reading the GBW file orca_nmr.gbw ... ... done.
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Reading the input file orca.nmrspec ... ... done.
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---------------------------------------------------------------------------
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NMR Spectrum simulated based on computed shieldings and coupling constants
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---------------------------------------------------------------------------
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NMR Shielding File: orca_nmr.property.txt
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NMR Couplings File: orca_sscc.property.txt
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Simulated spectrometer frequency : 80.00 MHz
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Corresponding spectrometer fieldstrength : 1.88 Tesla
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User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm
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User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 15
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Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.7700 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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9 7.97 1.00
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9 7.95 1.00
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12 9.46 1.00
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12 9.44 1.00
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13 7.74 1.00
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13 7.71 1.00
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14 7.64 1.00
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14 7.61 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 188.1000 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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1 159.40 1.00
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3 164.01 1.00
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4 120.94 1.00
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5 161.24 1.00
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7 146.98 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 7, ref value 112.4775 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 37.74 2.00
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2 0.00 2.00
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6 23.79 2.00
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8 122.24 2.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 7.7404 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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10 0.00 5.00
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11 56.69 5.00
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-----------------------------------------------------
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Total time ... 0.016 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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------------------------------------------------------------------------------
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73
Kaffee/xanthine/output_100_noref
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Kaffee/xanthine/output_100_noref
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Reading the GBW file orca_nmr.gbw ... ... done.
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Reading the input file orca.nmrspec ... ... done.
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---------------------------------------------------------------------------
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NMR Spectrum simulated based on computed shieldings and coupling constants
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---------------------------------------------------------------------------
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NMR Shielding File: orca_nmr.property.txt
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NMR Couplings File: orca_sscc.property.txt
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Simulated spectrometer frequency : 100.00 MHz
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Corresponding spectrometer fieldstrength : 2.35 Tesla
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 15
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Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 24.1421 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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9 0.34 1.00
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9 0.33 1.00
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12 1.83 1.00
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12 1.82 1.00
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13 0.11 1.00
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13 0.08 1.00
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14 0.01 1.00
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14 -0.01 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 67.1620 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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1 38.46 1.00
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3 43.07 1.00
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4 0.00 1.00
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5 40.30 1.00
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7 26.04 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 7, ref value 112.4775 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 37.74 2.00
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2 0.00 2.00
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6 23.79 2.00
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8 122.24 2.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 7.7404 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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10 -0.00 5.00
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11 56.69 5.00
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-----------------------------------------------------
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Total time ... 0.141 sec (= 0.002 min)
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Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
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------------------------------------------------------------------------------
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