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kilian
2026-08-12 13:23:52 +02:00
parent 4d0cb4216e
commit dff4c5c85c
2 changed files with 19 additions and 19 deletions
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Kaffee/1-methylxanthine/orca.nmrspec
+2 -2
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@@ -3,8 +3,8 @@ NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.77 NMRREF[1] 31.11
NMRREF[6] 188.10 NMRREF[6] 179.73
NMREquiv NMREquiv
1 {14 15 16} end 1 {14 15 16} end
end #end equiv nucl block end #end equiv nucl block
Kaffee/1-methylxanthine/output
+17 -17
View File
@@ -8,8 +8,8 @@ NMR Spectrum simulated based on computed shieldings and coupling constants
NMR Couplings File: orca_sscc.property.txt NMR Couplings File: orca_sscc.property.txt
Simulated spectrometer frequency : 80.00 MHz Simulated spectrometer frequency : 80.00 MHz
Corresponding spectrometer fieldstrength : 1.88 Tesla 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 1 : 31.110000 ppm
User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
Lines coalesce below 1.0000 Hz difference Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 18 Printlevel : 0 NAtoms 18
@@ -33,26 +33,26 @@ Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.7700 ppm : NMR Peaks for atom type 1, ref value 31.1100 ppm :
----------------------------------------------------- -----------------------------------------------------
Atom shift[ppm] rel.intensity Atom shift[ppm] rel.intensity
9 7.94 1.00 9 7.28 1.00
9 7.93 1.00 9 7.27 1.00
12 9.45 1.00 12 8.79 1.00
12 9.44 1.00 12 8.78 1.00
14 4.05 9.00 14 3.39 9.00
17 7.91 1.00 17 7.25 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 6, ref value 188.1000 ppm : NMR Peaks for atom type 6, ref value 179.7300 ppm :
----------------------------------------------------- -----------------------------------------------------
Atom shift[ppm] rel.intensity Atom shift[ppm] rel.intensity
1 161.50 1.00 1 153.13 1.00
3 166.28 1.00 3 157.91 1.00
4 120.65 1.00 4 112.28 1.00
5 158.74 1.00 5 150.37 1.00
7 146.25 1.00 7 137.88 1.00
13 38.55 1.00 13 30.18 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 7, ref value 113.4847 ppm : NMR Peaks for atom type 7, ref value 113.4847 ppm :
@@ -71,7 +71,7 @@ Atom shift[ppm] rel.intensity
11 67.16 5.00 11 67.16 5.00
----------------------------------------------------- -----------------------------------------------------
Total time ... 0.018 sec (= 0.000 min) Total time ... 0.110 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------ ------------------------------------------------------------------------------