106 lines
4.0 KiB
Plaintext
106 lines
4.0 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 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 16 ... ... done.
|
|
Atom 9, diagonalizing spin Hamiltonian of size 16 ... ... done.
|
|
Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done.
|
|
Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
|
|
Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done.
|
|
Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done.
|
|
Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done.
|
|
Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done.
|
|
Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done.
|
|
Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done.
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 1, ref value 31.1100 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
8 5.20 8.00
|
|
8 5.17 10.00
|
|
8 5.11 10.00
|
|
8 5.07 6.00
|
|
8 5.14 8.00
|
|
8 5.04 4.00
|
|
9 5.35 4.00
|
|
9 5.29 2.00
|
|
9 5.13 12.00
|
|
9 5.33 4.00
|
|
9 5.27 2.00
|
|
10 6.70 4.00
|
|
10 6.67 6.00
|
|
10 6.65 10.00
|
|
10 6.62 18.00
|
|
10 6.64 4.00
|
|
10 6.58 12.00
|
|
10 6.56 24.00
|
|
10 6.54 18.00
|
|
10 6.50 22.00
|
|
10 6.52 6.00
|
|
10 6.47 22.00
|
|
10 6.59 4.00
|
|
10 6.48 8.00
|
|
10 6.45 24.00
|
|
10 6.43 8.00
|
|
10 6.40 18.00
|
|
10 6.41 8.00
|
|
10 6.36 22.00
|
|
10 6.33 10.00
|
|
10 6.38 12.00
|
|
10 6.30 4.00
|
|
11 6.28 20.00
|
|
11 6.24 14.00
|
|
11 6.15 6.00
|
|
11 6.26 2.00
|
|
11 6.22 4.00
|
|
11 6.13 6.00
|
|
11 6.10 2.00
|
|
12 6.17 4.00
|
|
13 6.11 2.00
|
|
14 6.07 2.00
|
|
15 6.79 2.00
|
|
15 6.72 6.00
|
|
15 6.19 2.00
|
|
16 5.36 2.00
|
|
16 5.25 4.00
|
|
16 5.22 8.00
|
|
16 5.31 2.00
|
|
16 5.09 2.00
|
|
17 5.19 4.00
|
|
17 5.06 4.00
|
|
|
|
-----------------------------------------------------
|
|
NMR Peaks for atom type 6, ref value 179.7300 ppm :
|
|
-----------------------------------------------------
|
|
Atom shift[ppm] rel.intensity
|
|
0 122.10 4.00
|
|
1 144.40 4.00
|
|
2 140.76 4.00
|
|
3 139.87 4.00
|
|
|
|
-----------------------------------------------------
|
|
Total time ... 0.012 sec (= 0.000 min)
|
|
Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min)
|
|
------------------------------------------------------------------------------
|
|
|