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kilian
2026-08-12 13:22:02 +02:00
parent 47aae74c36
commit b0bfa4ebe0
2 changed files with 19 additions and 19 deletions
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Kaffee/theophylline/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 {12 18 19} end 1 {12 18 19} end
2 {15 16 17} end 2 {15 16 17} end
Kaffee/theophylline/output
+17 -17
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@@ -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
@@ -36,27 +36,27 @@ Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 20, diagonalizing spin Hamiltonian of size 4 ... ... done. Atom 20, 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
12 4.03 9.00 12 3.37 9.00
14 7.98 1.00 14 7.32 1.00
14 7.97 1.00 14 7.31 1.00
15 4.19 9.00 15 3.53 9.00
20 9.50 1.00 20 8.84 1.00
20 9.49 1.00 20 8.83 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
1 163.77 1.00 1 155.40 1.00
3 165.26 1.00 3 156.89 1.00
4 120.73 1.00 4 112.36 1.00
5 160.99 1.00 5 152.62 1.00
7 145.80 1.00 7 137.43 1.00
9 40.42 1.00 9 32.05 1.00
13 37.60 1.00 13 29.23 1.00
----------------------------------------------------- -----------------------------------------------------
NMR Peaks for atom type 7, ref value 109.1037 ppm : NMR Peaks for atom type 7, ref value 109.1037 ppm :