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kilian
2026-08-27 13:34:11 +02:00
parent 43a23e6a01
commit 9d235f5bf7
2 changed files with 120 additions and 3 deletions
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Butadien/p_{0,4}/orca.nmrspec
+11 -3
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@@ -5,7 +5,15 @@ 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
#end #end equiv nucl block
NMREquiv
1 {0 7} end
2 {1 6} end
3 {2 5} end
4 {3 4} end
5 {8 16} end
6 {9 17} end
7 {10 15} end
8 {11 14} end
9 {12 13} end
end #end equiv nucl block
END #essential end of input
Butadien/p_{0,4}/output
+109
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@@ -0,0 +1,109 @@
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 5.23 12.00
8 5.20 12.00
8 5.13 12.00
8 5.10 12.00
8 5.17 8.00
8 5.07 4.00
9 5.35 4.00
9 5.30 2.00
9 5.32 4.00
9 5.27 2.00
10 7.00 8.00
10 6.97 6.00
10 6.95 10.00
10 6.92 18.00
10 6.93 4.00
10 6.88 12.00
10 6.85 22.00
10 6.83 24.00
10 6.80 18.00
10 6.82 4.00
10 6.76 22.00
10 6.90 4.00
10 6.73 26.00
10 6.78 12.00
10 6.70 16.00
10 6.65 16.00
10 6.71 2.00
10 6.68 10.00
10 6.63 4.00
10 6.59 8.00
11 6.27 2.00
11 6.23 10.00
11 6.19 6.00
11 6.15 12.00
11 6.12 12.00
11 6.08 6.00
11 6.04 10.00
11 6.00 2.00
12 6.49 4.00
12 6.45 4.00
12 6.42 4.00
12 6.38 2.00
13 6.53 2.00
13 6.34 2.00
14 6.30 2.00
14 5.96 2.00
15 7.09 2.00
15 7.02 2.00
15 6.61 2.00
15 6.57 2.00
16 5.24 2.00
16 5.21 2.00
16 5.15 10.00
16 5.06 2.00
17 5.34 4.00
17 5.26 4.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 122.44 4.00
1 141.56 4.00
2 138.88 4.00
3 135.25 4.00
-----------------------------------------------------
Total time ... 0.015 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min)
------------------------------------------------------------------------------