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kilian 2026-05-04 11:11:57 +02:00
parent 155977ad03
commit 3a3f1777b1
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Kaffee/1-methylxanthine/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz

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Kaffee/1-methylxanthine/orca_nmr.out Normal file
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Kaffee/1-methylxanthine/orca_opt.out Normal file
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Kaffee/1-methylxanthine/orca_sscc.out Normal file
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Kaffee/1-methylxanthine/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 : 31.770000 ppm
User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 18
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 2 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.7700 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
9 7.94 1.00
9 7.93 1.00
12 9.45 1.00
12 9.44 1.00
14 4.05 9.00
17 7.91 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 188.1000 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 161.50 1.00
3 166.28 1.00
4 120.65 1.00
5 158.74 1.00
7 146.25 1.00
13 38.55 1.00
-----------------------------------------------------
NMR Peaks for atom type 7, ref value 113.4847 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 43.59 2.00
2 0.00 2.00
6 24.35 2.00
8 122.25 2.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 5.1189 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
10 -0.00 5.00
11 67.16 5.00
-----------------------------------------------------
Total time ... 0.018 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------