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kilian 2026-05-04 11:13:04 +02:00
parent 3191effca2
commit e88d079a95
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Kaffee/3-methylxanthine/orca.nmrspec Normal file
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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] 31.77
NMRREF[6] 188.10
NMREquiv
1 {12 15 16} end
end #end equiv nucl block
END #essential end of input

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Kaffee/3-methylxanthine/orca_nmr.out Normal file
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Kaffee/3-methylxanthine/orca_opt.out Normal file
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Kaffee/3-methylxanthine/orca_sscc.out Normal file
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Kaffee/3-methylxanthine/output Normal file
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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 : 31.770000 ppm
User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 18
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 4 ... ... 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 4 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.7700 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
12 4.15 9.00
13 7.73 1.00
14 8.00 1.00
14 7.99 1.00
17 9.50 1.00
17 9.49 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 188.1000 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 161.83 1.00
3 163.37 1.00
4 121.24 1.00
5 163.15 1.00
7 146.49 1.00
9 39.71 1.00
-----------------------------------------------------
NMR Peaks for atom type 7, ref value 108.2424 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 33.26 2.00
2 0.00 2.00
6 20.01 2.00
8 117.37 2.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 3.2999 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
10 -0.00 5.00
11 46.60 5.00
-----------------------------------------------------
Total time ... 0.116 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------