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Dateien nach "Vanilla/4-Hydroxybenzaldehyd" hochladen

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kilian 2026-07-16 14:03:51 +02:00
parent a88b5bc762
commit e0fbe2b89e
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5
Vanilla/4-Hydroxybenzaldehyd/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz

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Vanilla/4-Hydroxybenzaldehyd/orca_nmr.out Normal file
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Vanilla/4-Hydroxybenzaldehyd/orca_opt.out Normal file
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Vanilla/4-Hydroxybenzaldehyd/orca_sscc.out Normal file
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Vanilla/4-Hydroxybenzaldehyd/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 15
Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 1, diagonalizing spin Hamiltonian of size 6 ... ... done.
Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... 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 6 ... ... 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 2 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
9 9.96 1.00
10 7.86 4.00
10 7.83 2.00
10 7.78 2.00
10 7.75 4.00
11 6.73 2.00
11 6.70 4.00
11 6.67 4.00
11 6.65 2.00
12 4.75 1.00
13 6.76 2.00
13 6.62 2.00
14 7.80 4.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 191.53 1.00
2 135.08 1.00
3 137.69 4.00
4 118.46 4.00
5 168.28 1.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 179.9576 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 458.18 5.00
6 -0.00 5.00
-----------------------------------------------------
Total time ... 0.008 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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