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kilian
2026-08-12 13:23:00 +02:00
parent 55d1934e6f
commit 3681128cf8
2 changed files with 19 additions and 19 deletions
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Kaffee/caffeine/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 {18 19 20} end 2 {18 19 20} end
Kaffee/caffeine/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 24 Printlevel : 0 NAtoms 24
@@ -39,26 +39,26 @@ Atom 22, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 23, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 23, 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
14 7.73 1.00 14 7.07 1.00
15 4.15 9.00 15 3.49 9.00
18 4.52 9.00 18 3.86 9.00
21 4.01 9.00 21 3.35 9.00
----------------------------------------------------- -----------------------------------------------------
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
1 163.66 1.00 1 155.29 1.00
3 166.66 1.00 3 158.29 1.00
4 122.03 1.00 4 113.66 1.00
5 162.23 1.00 5 153.86 1.00
7 150.50 1.00 7 142.13 1.00
9 40.09 1.00 9 31.72 1.00
12 45.23 1.00 12 36.86 1.00
13 37.17 1.00 13 28.80 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 7, ref value 108.6781 ppm : NMR Peaks for atom type 7, ref value 108.6781 ppm :
@@ -77,7 +77,7 @@ Atom shift[ppm] rel.intensity
11 27.30 5.00 11 27.30 5.00
----------------------------------------------------- -----------------------------------------------------
Total time ... 0.030 sec (= 0.001 min) Total time ... 0.169 sec (= 0.003 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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