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kilian 2026-06-11 12:13:02 +02:00
parent 623da7c7f1
commit 0ac361bece
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TMS/orca_nmr.out Normal file
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! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%PAL NPROCS 10 END
%eprnmr
Nuclei = all H {ssall}
end

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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
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 17
Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... 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 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 2 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... 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 2 ... ... done.
Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1105 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
2 0.00 144.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7320 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 0.00 16.00
-----------------------------------------------------
NMR Peaks for atom type 14, ref value 339.8248 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 0.00 1.00
-----------------------------------------------------
Total time ... 0.009 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
------------------------------------------------------------------------------