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kilian
2026-08-12 13:23:18 +02:00
parent 3681128cf8
commit 12af929afb
2 changed files with 20 additions and 20 deletions
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Kaffee/7-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 {13 15 16} end
end #end equiv nucl block
Kaffee/7-methylxanthine/output
+18 -18
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
9 7.57 1.00
9 7.53 1.00
13 4.47 9.00
14 7.72 1.00
17 7.67 1.00
17 7.64 1.00
9 6.91 1.00
9 6.87 1.00
13 3.81 9.00
14 7.06 1.00
17 7.01 1.00
17 6.98 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
1 159.50 1.00
3 165.47 1.00
4 122.15 1.00
5 162.31 1.00
7 151.55 1.00
12 45.06 1.00
1 151.13 1.00
3 157.10 1.00
4 113.78 1.00
5 153.94 1.00
7 143.18 1.00
12 36.69 1.00
-----------------------------------------------------
NMR Peaks for atom type 7, ref value 111.8305 ppm :
@@ -71,7 +71,7 @@ Atom shift[ppm] rel.intensity
11 56.62 5.00
-----------------------------------------------------
Total time ... 0.120 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
Total time ... 0.134 sec (= 0.002 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------