88 lines
3.7 KiB
Plaintext
88 lines
3.7 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 21
|
|
|
|
Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done.
|
|
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
|
|
Atom 2, diagonalizing spin Hamiltonian of size 6 ... ... 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 6 ... ... done.
|
|
Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... 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 4 ... ... done.
|
|
Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done.
|
|
Atom 15, diagonalizing spin Hamiltonian of size 4 ... ... done.
|
|
Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done.
|
|
Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... 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 4 ... ... done.
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 1, ref value 31.1100 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
13 5.65 1.00
|
|
13 5.62 1.00
|
|
14 6.13 2.00
|
|
14 6.10 1.00
|
|
14 5.92 1.00
|
|
14 5.89 1.00
|
|
15 7.62 1.00
|
|
15 7.41 1.00
|
|
16 6.90 1.00
|
|
16 6.79 1.00
|
|
16 6.87 1.00
|
|
16 6.77 1.00
|
|
17 6.81 1.00
|
|
17 6.70 1.00
|
|
19 4.29 1.00
|
|
20 7.00 1.00
|
|
20 6.97 1.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 6, ref value 179.7300 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
1 171.66 1.00
|
|
3 116.16 1.00
|
|
4 149.88 1.00
|
|
5 131.94 1.00
|
|
6 132.99 1.00
|
|
7 118.15 1.00
|
|
8 155.79 1.00
|
|
10 149.28 1.00
|
|
12 110.95 1.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 8, ref value 220.4221 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
0 101.29 5.00
|
|
2 319.67 5.00
|
|
9 18.63 5.00
|
|
11 0.00 5.00
|
|
|
|
-----------------------------------------------------
|
|
Total time ... 0.014 sec (= 0.000 min)
|
|
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
|
|
------------------------------------------------------------------------------
|
|
|