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kilian 2026-05-04 11:09:18 +02:00
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commit 236d20afc1
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Kaffee/theophylline/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz

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Kaffee/theophylline/orca_nmr.out Normal file
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Kaffee/theophylline/orca_opt.out Normal file
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Kaffee/theophylline/orca_sscc.out Normal file
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Kaffee/theophylline/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 21
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 2 ... ... 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 2 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... 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.
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 31.7700 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
12 4.03 9.00
14 7.98 1.00
14 7.97 1.00
15 4.19 9.00
20 9.50 1.00
20 9.49 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 188.1000 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 163.77 1.00
3 165.26 1.00
4 120.73 1.00
5 160.99 1.00
7 145.80 1.00
9 40.42 1.00
13 37.60 1.00
-----------------------------------------------------
NMR Peaks for atom type 7, ref value 109.1037 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 38.96 2.00
2 0.00 2.00
6 21.11 2.00
8 116.60 2.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value -15.3540 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
10 -0.00 5.00
11 26.83 5.00
-----------------------------------------------------
Total time ... 0.129 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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