Dateien nach "Kaffee/xanthine" hochladen
This commit is contained in:
parent
05e15c0c5b
commit
d668f14345
9
Kaffee/xanthine/orca.nmrspec
Normal file
9
Kaffee/xanthine/orca.nmrspec
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
NMRShieldingFile = "orca_nmr" #property file for shieldings
|
||||||
|
NMRCouplingFile = "orca_sscc" #property file for couplings
|
||||||
|
NMRSpecFreq = 100.00 #spectrometer freq [MHz] (default 400)
|
||||||
|
PrintLevel = 0 #PrintLevel for debugging info
|
||||||
|
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
|
||||||
|
#NMREquiv
|
||||||
|
|
||||||
|
#end #end equiv nucl block
|
||||||
|
END #essential end of input
|
||||||
17
Kaffee/xanthine/orca.xyz
Normal file
17
Kaffee/xanthine/orca.xyz
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
15
|
||||||
|
Coordinates from ORCA-job orca E -561.457565167897
|
||||||
|
N 1.50577669757751 0.61942263928202 -0.14591900098075
|
||||||
|
C 1.70464648662690 -0.75411508658341 -0.37877114398560
|
||||||
|
N 0.53391292866146 -1.51439910412698 -0.31183788697165
|
||||||
|
C 0.32071833014801 1.34281389207693 0.13997747042715
|
||||||
|
C -0.80134602220420 0.43147558046281 0.17634610626512
|
||||||
|
C -0.68798947791083 -0.94209078835970 -0.04317903716421
|
||||||
|
N -2.14734204197090 0.63390836576679 0.40960198615408
|
||||||
|
C -2.75036847028740 -0.58795267339734 0.32074699444413
|
||||||
|
N -1.89159435860614 -1.57185605874678 0.04614889589746
|
||||||
|
H -3.83049294798809 -0.71869873224436 0.46480614528847
|
||||||
|
O 2.80166571561155 -1.23391536235720 -0.61702836596874
|
||||||
|
O 0.31634793242259 2.55632725928623 0.31908900058111
|
||||||
|
H -2.57757950136639 1.53847134911518 0.60805685953489
|
||||||
|
H 0.62188687271686 -2.51856243880326 -0.47576857266584
|
||||||
|
H 2.36296648106910 1.17764095622908 -0.19403397125563
|
||||||
2477
Kaffee/xanthine/orca_nmr.out
Normal file
2477
Kaffee/xanthine/orca_nmr.out
Normal file
File diff suppressed because it is too large
Load Diff
75
Kaffee/xanthine/output
Normal file
75
Kaffee/xanthine/output
Normal file
@ -0,0 +1,75 @@
|
|||||||
|
Reading the GBW file orca_nmr.gbw ... ... done.
|
||||||
|
Reading the input file orca.nmrspec ... ... done.
|
||||||
|
---------------------------------------------------------------------------
|
||||||
|
NMR Spectrum simulated based on computed shieldings and coupling constants
|
||||||
|
---------------------------------------------------------------------------
|
||||||
|
|
||||||
|
NMR Shielding File: orca_nmr.property.txt
|
||||||
|
NMR Couplings File: orca_sscc.property.txt
|
||||||
|
Simulated spectrometer frequency : 80.00 MHz
|
||||||
|
Corresponding spectrometer fieldstrength : 1.88 Tesla
|
||||||
|
User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm
|
||||||
|
User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
|
||||||
|
Lines coalesce below 1.0000 Hz difference
|
||||||
|
Printlevel : 0 NAtoms 15
|
||||||
|
|
||||||
|
Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
|
||||||
|
Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
|
||||||
|
Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 1, ref value 31.7700 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
9 7.97 1.00
|
||||||
|
9 7.95 1.00
|
||||||
|
12 9.46 1.00
|
||||||
|
12 9.44 1.00
|
||||||
|
13 7.74 1.00
|
||||||
|
13 7.71 1.00
|
||||||
|
14 7.64 1.00
|
||||||
|
14 7.61 1.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 6, ref value 188.1000 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
1 159.40 1.00
|
||||||
|
3 164.01 1.00
|
||||||
|
4 120.94 1.00
|
||||||
|
5 161.24 1.00
|
||||||
|
7 146.98 1.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 7, ref value 112.4775 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
0 37.74 2.00
|
||||||
|
2 0.00 2.00
|
||||||
|
6 23.79 2.00
|
||||||
|
8 122.24 2.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 8, ref value 7.7404 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
10 0.00 5.00
|
||||||
|
11 56.69 5.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
Total time ... 0.016 sec (= 0.000 min)
|
||||||
|
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
|
||||||
|
------------------------------------------------------------------------------
|
||||||
|
|
||||||
73
Kaffee/xanthine/output_100_noref
Normal file
73
Kaffee/xanthine/output_100_noref
Normal file
@ -0,0 +1,73 @@
|
|||||||
|
Reading the GBW file orca_nmr.gbw ... ... done.
|
||||||
|
Reading the input file orca.nmrspec ... ... done.
|
||||||
|
---------------------------------------------------------------------------
|
||||||
|
NMR Spectrum simulated based on computed shieldings and coupling constants
|
||||||
|
---------------------------------------------------------------------------
|
||||||
|
|
||||||
|
NMR Shielding File: orca_nmr.property.txt
|
||||||
|
NMR Couplings File: orca_sscc.property.txt
|
||||||
|
Simulated spectrometer frequency : 100.00 MHz
|
||||||
|
Corresponding spectrometer fieldstrength : 2.35 Tesla
|
||||||
|
Lines coalesce below 1.0000 Hz difference
|
||||||
|
Printlevel : 0 NAtoms 15
|
||||||
|
|
||||||
|
Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
||||||
|
Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
|
||||||
|
Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
|
||||||
|
Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
|
||||||
|
Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 1, ref value 24.1421 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
9 0.34 1.00
|
||||||
|
9 0.33 1.00
|
||||||
|
12 1.83 1.00
|
||||||
|
12 1.82 1.00
|
||||||
|
13 0.11 1.00
|
||||||
|
13 0.08 1.00
|
||||||
|
14 0.01 1.00
|
||||||
|
14 -0.01 1.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 6, ref value 67.1620 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
1 38.46 1.00
|
||||||
|
3 43.07 1.00
|
||||||
|
4 0.00 1.00
|
||||||
|
5 40.30 1.00
|
||||||
|
7 26.04 1.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 7, ref value 112.4775 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
0 37.74 2.00
|
||||||
|
2 0.00 2.00
|
||||||
|
6 23.79 2.00
|
||||||
|
8 122.24 2.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
NMR Peaks for atom type 8, ref value 7.7404 ppm :
|
||||||
|
-----------------------------------------------------
|
||||||
|
Atom shift[ppm] rel.intensity
|
||||||
|
10 -0.00 5.00
|
||||||
|
11 56.69 5.00
|
||||||
|
|
||||||
|
-----------------------------------------------------
|
||||||
|
Total time ... 0.141 sec (= 0.002 min)
|
||||||
|
Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
|
||||||
|
------------------------------------------------------------------------------
|
||||||
|
|
||||||
Loading…
x
Reference in New Issue
Block a user