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kilian
2026-08-12 13:23:32 +02:00
parent 12af929afb
commit 4d0cb4216e
2 changed files with 19 additions and 19 deletions
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Kaffee/3-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)
PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.77
NMRREF[6] 188.10
NMRREF[1] 31.11
NMRREF[6] 179.73
NMREquiv
1 {12 15 16} end
end #end equiv nucl block
Kaffee/3-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
Simulated spectrometer frequency : 80.00 MHz
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 6 : 188.100000 ppm
User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm
User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 18
@@ -33,26 +33,26 @@ Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 17, 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
12 4.15 9.00
13 7.73 1.00
14 8.00 1.00
14 7.99 1.00
17 9.50 1.00
17 9.49 1.00
12 3.49 9.00
13 7.07 1.00
14 7.34 1.00
14 7.33 1.00
17 8.84 1.00
17 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
1 161.83 1.00
3 163.37 1.00
4 121.24 1.00
5 163.15 1.00
7 146.49 1.00
9 39.71 1.00
1 153.46 1.00
3 155.00 1.00
4 112.87 1.00
5 154.78 1.00
7 138.12 1.00
9 31.34 1.00
-----------------------------------------------------
NMR Peaks for atom type 7, ref value 108.2424 ppm :
@@ -71,7 +71,7 @@ Atom shift[ppm] rel.intensity
11 46.60 5.00
-----------------------------------------------------
Total time ... 0.116 sec (= 0.002 min)
Total time ... 0.110 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------