From 03bea0a894b235871e898e9eaf46f30469072e14 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 15:17:38 +0200 Subject: [PATCH] Dateien nach "Butadien/alt_p_{0,1}" hochladen --- Butadien/alt_p_{0,1}/orca.nmrspec | 17 ++++++ Butadien/alt_p_{0,1}/output | 92 +++++++++++++++++++++++++++++++ 2 files changed, 109 insertions(+) create mode 100644 Butadien/alt_p_{0,1}/orca.nmrspec create mode 100644 Butadien/alt_p_{0,1}/output diff --git a/Butadien/alt_p_{0,1}/orca.nmrspec b/Butadien/alt_p_{0,1}/orca.nmrspec new file mode 100644 index 0000000..8249bd2 --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca.nmrspec @@ -0,0 +1,17 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +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] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +NMREquiv +1 {0 5} end +2 {1 4} end +3 {2 3} end +4 {6 13} end +5 {7 12} end +6 {8 11} end +7 {9 10} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/alt_p_{0,1}/output b/Butadien/alt_p_{0,1}/output new file mode 100644 index 0000000..7c93e01 --- /dev/null +++ b/Butadien/alt_p_{0,1}/output @@ -0,0 +1,92 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + 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 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 14 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 6 5.35 4.00 + 6 5.29 2.00 + 6 5.18 8.00 + 6 5.13 12.00 + 6 5.32 4.00 + 6 5.26 2.00 + 6 5.15 8.00 + 6 5.10 12.00 + 7 5.21 8.00 + 7 5.11 6.00 + 7 5.08 4.00 + 7 5.05 4.00 + 8 6.67 4.00 + 8 6.62 12.00 + 8 6.64 6.00 + 8 6.58 22.00 + 8 6.55 14.00 + 8 6.51 20.00 + 8 6.53 24.00 + 8 6.47 22.00 + 8 6.44 22.00 + 8 6.49 4.00 + 8 6.41 26.00 + 8 6.38 14.00 + 8 6.37 12.00 + 8 6.34 14.00 + 8 6.30 6.00 + 8 6.27 6.00 + 9 6.25 10.00 + 9 6.21 4.00 + 9 6.18 2.00 + 10 6.32 4.00 + 10 6.14 2.00 + 11 6.76 2.00 + 11 6.69 6.00 + 11 6.43 4.00 + 11 6.46 4.00 + 11 6.35 4.00 + 11 6.16 2.00 + 12 5.22 10.00 + 12 5.17 2.00 + 12 5.04 2.00 + 13 5.33 4.00 + 13 5.24 4.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 122.47 4.00 + 1 144.32 4.00 + 2 140.50 4.00 + +----------------------------------------------------- +Total time ... 0.010 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min) +------------------------------------------------------------------------------ +