From 3681128cf839855ac793696e86583b8c9e7179f4 Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 12 Aug 2026 13:23:00 +0200 Subject: [PATCH] Dateien nach "Kaffee/caffeine" hochladen --- Kaffee/caffeine/orca.nmrspec | 4 ++-- Kaffee/caffeine/output | 34 +++++++++++++++++----------------- 2 files changed, 19 insertions(+), 19 deletions(-) diff --git a/Kaffee/caffeine/orca.nmrspec b/Kaffee/caffeine/orca.nmrspec index e84d5d6..6c52508 100644 --- a/Kaffee/caffeine/orca.nmrspec +++ b/Kaffee/caffeine/orca.nmrspec @@ -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 {15 16 17} end 2 {18 19 20} end diff --git a/Kaffee/caffeine/output b/Kaffee/caffeine/output index a2526d8..b0a0ca2 100644 --- a/Kaffee/caffeine/output +++ b/Kaffee/caffeine/output @@ -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 24 @@ -39,26 +39,26 @@ Atom 22, 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 - 14 7.73 1.00 - 15 4.15 9.00 - 18 4.52 9.00 - 21 4.01 9.00 + 14 7.07 1.00 + 15 3.49 9.00 + 18 3.86 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 - 1 163.66 1.00 - 3 166.66 1.00 - 4 122.03 1.00 - 5 162.23 1.00 - 7 150.50 1.00 - 9 40.09 1.00 - 12 45.23 1.00 - 13 37.17 1.00 + 1 155.29 1.00 + 3 158.29 1.00 + 4 113.66 1.00 + 5 153.86 1.00 + 7 142.13 1.00 + 9 31.72 1.00 + 12 36.86 1.00 + 13 28.80 1.00 ----------------------------------------------------- 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 ----------------------------------------------------- -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) ------------------------------------------------------------------------------