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kilian 2026-07-16 14:05:25 +02:00
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commit 5d2a8cb93c
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Vanilla/Caffeicacid/orca.nmrspec Normal file
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NMRShieldingFile = "orca_nmr" #property file for shieldings
NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.11 #31.77
NMRREF[6] 179.73 #188.10
#NMREquiv
#end #end equiv nucl block
END #essential end of input

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Vanilla/Caffeicacid/orca_nmr.out Normal file
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Vanilla/Caffeicacid/orca_opt.out Normal file
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Vanilla/Caffeicacid/orca_sscc.out Normal file
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Vanilla/Caffeicacid/output Normal file
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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 : 31.110000 ppm
User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 21
Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done.
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 2, diagonalizing spin Hamiltonian of size 6 ... ... 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 2 ... ... done.
Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 15, diagonalizing spin Hamiltonian of size 4 ... ... done.
Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... done.
Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 20, diagonalizing spin Hamiltonian of size 4 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
13 5.65 1.00
13 5.62 1.00
14 6.13 2.00
14 6.10 1.00
14 5.92 1.00
14 5.89 1.00
15 7.62 1.00
15 7.41 1.00
16 6.90 1.00
16 6.79 1.00
16 6.87 1.00
16 6.77 1.00
17 6.81 1.00
17 6.70 1.00
19 4.29 1.00
20 7.00 1.00
20 6.97 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 171.66 1.00
3 116.16 1.00
4 149.88 1.00
5 131.94 1.00
6 132.99 1.00
7 118.15 1.00
8 155.79 1.00
10 149.28 1.00
12 110.95 1.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 220.4221 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 101.29 5.00
2 319.67 5.00
9 18.63 5.00
11 0.00 5.00
-----------------------------------------------------
Total time ... 0.014 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------