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kilian
2026-08-12 13:22:44 +02:00
parent 2a4e6a0783
commit 55d1934e6f
2 changed files with 18 additions and 18 deletions
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Kaffee/paraxanthine/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 {15 16 17} end 1 {15 16 17} end
2 {9 18 19} end 2 {9 18 19} end
Kaffee/paraxanthine/output
+16 -16
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 21 Printlevel : 0 NAtoms 21
@@ -36,25 +36,25 @@ Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 20, 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 4.50 9.00 9 3.84 9.00
14 7.70 1.00 14 7.04 1.00
15 3.98 9.00 15 3.32 9.00
20 7.82 1.00 20 7.16 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
1 161.41 1.00 1 153.04 1.00
3 167.17 1.00 3 158.80 1.00
4 121.81 1.00 4 113.44 1.00
5 160.18 1.00 5 151.81 1.00
7 151.09 1.00 7 142.72 1.00
12 45.17 1.00 12 36.80 1.00
13 36.96 1.00 13 28.59 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 7, ref value 112.6492 ppm : NMR Peaks for atom type 7, ref value 112.6492 ppm :
@@ -73,7 +73,7 @@ Atom shift[ppm] rel.intensity
11 41.28 5.00 11 41.28 5.00
----------------------------------------------------- -----------------------------------------------------
Total time ... 0.125 sec (= 0.002 min) Total time ... 0.138 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)
------------------------------------------------------------------------------ ------------------------------------------------------------------------------