From 55d1934e6ffca07468060d8ed6560e3faf72e0f1 Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 12 Aug 2026 13:22:44 +0200 Subject: [PATCH] Dateien nach "Kaffee/paraxanthine" hochladen --- Kaffee/paraxanthine/orca.nmrspec | 4 ++-- Kaffee/paraxanthine/output | 32 ++++++++++++++++---------------- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/Kaffee/paraxanthine/orca.nmrspec b/Kaffee/paraxanthine/orca.nmrspec index 460faf0..0da7994 100644 --- a/Kaffee/paraxanthine/orca.nmrspec +++ b/Kaffee/paraxanthine/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 {9 18 19} end diff --git a/Kaffee/paraxanthine/output b/Kaffee/paraxanthine/output index b3f1a82..83d16e5 100644 --- a/Kaffee/paraxanthine/output +++ b/Kaffee/paraxanthine/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 21 @@ -36,25 +36,25 @@ Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 20, 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 - 9 4.50 9.00 - 14 7.70 1.00 - 15 3.98 9.00 - 20 7.82 1.00 + 9 3.84 9.00 + 14 7.04 1.00 + 15 3.32 9.00 + 20 7.16 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 - 1 161.41 1.00 - 3 167.17 1.00 - 4 121.81 1.00 - 5 160.18 1.00 - 7 151.09 1.00 - 12 45.17 1.00 - 13 36.96 1.00 + 1 153.04 1.00 + 3 158.80 1.00 + 4 113.44 1.00 + 5 151.81 1.00 + 7 142.72 1.00 + 12 36.80 1.00 + 13 28.59 1.00 ----------------------------------------------------- NMR Peaks for atom type 7, ref value 112.6492 ppm : @@ -73,7 +73,7 @@ Atom shift[ppm] rel.intensity 11 41.28 5.00 ----------------------------------------------------- -Total time ... 0.125 sec (= 0.002 min) +Total time ... 0.138 sec (= 0.002 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------