78 lines
3.4 KiB
Plaintext
78 lines
3.4 KiB
Plaintext
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 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 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.
|
|
Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 1, ref value 31.1100 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
9 6.91 1.00
|
|
9 6.87 1.00
|
|
13 3.81 9.00
|
|
14 7.06 1.00
|
|
17 7.01 1.00
|
|
17 6.98 1.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 6, ref value 179.7300 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
1 151.13 1.00
|
|
3 157.10 1.00
|
|
4 113.78 1.00
|
|
5 153.94 1.00
|
|
7 143.18 1.00
|
|
12 36.69 1.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 7, ref value 111.8305 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
0 37.14 2.00
|
|
2 0.00 2.00
|
|
6 39.43 2.00
|
|
8 118.79 2.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 8, ref value 9.1344 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
10 0.00 5.00
|
|
11 56.62 5.00
|
|
|
|
-----------------------------------------------------
|
|
Total time ... 0.134 sec (= 0.002 min)
|
|
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
|
|
------------------------------------------------------------------------------
|
|
|