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Kaffee/xanthine/output_100_noref gelöscht

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kilian 2026-05-04 11:02:21 +02:00
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Reading the GBW file orca_nmr.gbw ... ... done.
Reading the input file orca.nmrspec ... ... done.
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NMR Spectrum simulated based on computed shieldings and coupling constants
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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 :
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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 :
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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)
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