84 lines
3.8 KiB
Plaintext
84 lines
3.8 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 : 31.770000 ppm
|
|
User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
|
|
Lines coalesce below 1.0000 Hz difference
|
|
Printlevel : 0 NAtoms 24
|
|
|
|
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 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 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 2 ... ... done.
|
|
Atom 21, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
|
Atom 22, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
|
Atom 23, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 1, ref value 31.7700 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
14 7.73 1.00
|
|
15 4.15 9.00
|
|
18 4.52 9.00
|
|
21 4.01 9.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 6, ref value 188.1000 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
1 163.66 1.00
|
|
3 166.66 1.00
|
|
4 122.03 1.00
|
|
5 162.23 1.00
|
|
7 150.50 1.00
|
|
9 40.09 1.00
|
|
12 45.23 1.00
|
|
13 37.17 1.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 7, ref value 108.6781 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
0 38.11 2.00
|
|
2 0.00 2.00
|
|
6 36.35 2.00
|
|
8 113.13 2.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 8, ref value -14.4645 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
10 -0.00 5.00
|
|
11 27.30 5.00
|
|
|
|
-----------------------------------------------------
|
|
Total time ... 0.030 sec (= 0.001 min)
|
|
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
|
|
------------------------------------------------------------------------------
|
|
|