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kilian
2026-08-27 14:44:23 +02:00
parent 23a70d1aa8
commit f3d21eada7
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Butadien/p_{0,15}/orca.nmrspec
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NMRShieldingFile = "orca_nmr" #property file for shieldings
NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.11 #31.77
NMRREF[6] 179.73 #188.10
NMREquiv
1 {0 7} end
2 {1 6} end
3 {2 5} end
4 {3 4} end
5 {8 20} end
6 {9 21} end
7 {10 19} end
8 {11 12 17 18} end
9 {13 14 15 16} end
end #end equiv nucl block
END #essential end of input
Butadien/p_{0,15}/output
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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
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 22
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 32 ... ... done.
Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 512 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 15, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 17, diagonalizing spin Hamiltonian of size 512 ... ... done.
Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done.
Atom 19, diagonalizing spin Hamiltonian of size 512 ... ... done.
Atom 20, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 21, diagonalizing spin Hamiltonian of size 32 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
8 5.17 8.00
8 5.12 4.00
8 5.19 4.00
8 5.13 6.00
8 5.00 16.00
8 4.95 16.00
8 5.03 16.00
8 4.97 14.00
8 5.09 10.00
8 4.93 8.00
9 5.07 8.00
9 5.05 12.00
9 4.91 6.00
10 6.29 4.00
10 6.24 30.00
10 6.26 14.00
10 6.20 30.00
10 6.18 64.00
10 6.15 58.00
10 6.13 80.00
10 6.10 78.00
10 6.08 92.00
10 6.14 4.00
10 6.05 96.00
10 6.02 72.00
10 6.00 98.00
10 5.97 58.00
10 5.94 62.00
10 5.91 36.00
10 5.89 36.00
10 6.09 2.00
10 6.04 4.00
10 5.99 12.00
10 5.93 8.00
10 5.88 2.00
10 5.85 28.00
10 5.82 4.00
11 2.22 32.00
11 2.20 92.00
11 2.17 136.00
11 2.15 212.00
11 2.12 264.00
11 2.09 276.00
11 2.07 268.00
11 2.04 220.00
11 2.01 136.00
11 1.99 88.00
11 1.96 36.00
13 1.45 16.00
13 1.42 40.00
13 1.40 24.00
13 1.38 72.00
13 1.35 28.00
13 1.33 40.00
13 1.31 16.00
15 1.48 4.00
15 1.28 4.00
16 1.50 4.00
16 1.41 4.00
16 1.25 4.00
17 2.24 4.00
17 2.25 8.00
17 2.13 8.00
17 1.93 8.00
17 1.94 4.00
19 6.38 2.00
19 6.33 10.00
19 6.28 14.00
19 6.22 14.00
19 5.81 2.00
19 5.79 8.00
19 5.74 2.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 118.87 4.00
1 147.62 4.00
2 42.24 4.00
3 36.95 4.00
-----------------------------------------------------
Total time ... 0.114 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.084 sec (= 0.001 min)
------------------------------------------------------------------------------