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kilian
2026-08-12 13:21:34 +02:00
parent 666bdb2e65
commit 47aae74c36
2 changed files with 24 additions and 22 deletions
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Kaffee/xanthine/orca.nmrspec
+3 -1
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@@ -2,7 +2,9 @@ NMRShieldingFile = "orca_nmr" #property file for shieldings
NMRCouplingFile = "orca_sscc" #property file for couplings NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 100.00 #spectrometer freq [MHz] (default 400) NMRSpecFreq = 100.00 #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
NMRREF[1] 31.11
NMRREF[6] 179.73
#NMREquiv #NMREquiv
#end #end equiv nucl block #end #end equiv nucl block
Kaffee/xanthine/output
+21 -21
View File
@@ -6,10 +6,10 @@ NMR Spectrum simulated based on computed shieldings and coupling constants
NMR Shielding File: orca_nmr.property.txt NMR Shielding File: orca_nmr.property.txt
NMR Couplings File: orca_sscc.property.txt NMR Couplings File: orca_sscc.property.txt
Simulated spectrometer frequency : 80.00 MHz Simulated spectrometer frequency : 100.00 MHz
Corresponding spectrometer fieldstrength : 1.88 Tesla Corresponding spectrometer fieldstrength : 2.35 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 15 Printlevel : 0 NAtoms 15
@@ -30,27 +30,27 @@ Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... 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 7.97 1.00 9 7.31 1.00
9 7.95 1.00 9 7.30 1.00
12 9.46 1.00 12 8.79 1.00
12 9.44 1.00 12 8.78 1.00
13 7.74 1.00 13 7.08 1.00
13 7.71 1.00 13 7.05 1.00
14 7.64 1.00 14 6.98 1.00
14 7.61 1.00 14 6.96 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
1 159.40 1.00 1 151.03 1.00
3 164.01 1.00 3 155.64 1.00
4 120.94 1.00 4 112.57 1.00
5 161.24 1.00 5 152.87 1.00
7 146.98 1.00 7 138.61 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 7, ref value 112.4775 ppm : NMR Peaks for atom type 7, ref value 112.4775 ppm :
@@ -65,11 +65,11 @@ Atom shift[ppm] rel.intensity
NMR Peaks for atom type 8, ref value 7.7404 ppm : NMR Peaks for atom type 8, ref value 7.7404 ppm :
----------------------------------------------------- -----------------------------------------------------
Atom shift[ppm] rel.intensity Atom shift[ppm] rel.intensity
10 0.00 5.00 10 -0.00 5.00
11 56.69 5.00 11 56.69 5.00
----------------------------------------------------- -----------------------------------------------------
Total time ... 0.016 sec (= 0.000 min) Total time ... 0.015 sec (= 0.000 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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