Dateien nach "Vanilla/m-Coumaricacid" hochladen
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Vanilla/m-Coumaricacid/orca.nmrspec
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Vanilla/m-Coumaricacid/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 = 80.00 #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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NMRREF[1] 31.11 #31.77
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NMRREF[6] 179.73 #188.10
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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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Vanilla/m-Coumaricacid/orca_nmr.out
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Vanilla/m-Coumaricacid/orca_nmr.out
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Vanilla/m-Coumaricacid/orca_opt.out
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Vanilla/m-Coumaricacid/orca_opt.out
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Vanilla/m-Coumaricacid/orca_sscc.out
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Vanilla/m-Coumaricacid/orca_sscc.out
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Vanilla/m-Coumaricacid/output
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Vanilla/m-Coumaricacid/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 : 31.110000 ppm
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User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 20
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Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... 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 2 ... ... 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 2 ... ... 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 2 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... 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 2 ... ... 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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Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.1100 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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12 5.93 1.00
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13 6.75 1.00
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13 6.54 1.00
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14 7.87 1.00
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14 7.66 1.00
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15 7.50 1.00
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15 7.40 1.00
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15 7.49 2.00
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15 7.39 2.00
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15 7.47 1.00
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15 7.37 1.00
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16 7.31 1.00
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16 7.21 2.00
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16 7.10 1.00
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17 6.93 1.00
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17 6.91 1.00
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17 6.82 1.00
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17 6.80 1.00
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17 6.89 1.00
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17 6.87 1.00
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17 6.78 1.00
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17 6.76 1.00
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18 4.31 1.00
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19 6.46 1.00
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19 6.44 1.00
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19 6.42 1.00
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19 6.40 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 179.7300 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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1 172.55 1.00
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2 118.60 1.00
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3 153.69 1.00
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4 141.29 1.00
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5 121.09 1.00
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6 134.46 1.00
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7 121.69 1.00
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8 164.15 1.00
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10 122.36 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value 193.1746 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 89.87 5.00
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9 0.00 5.00
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11 255.32 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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