From 9f40c68e287d4fb327b111186708ba7bfa535043 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:57:41 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,1}" hochladen --- Butadien/p_{0,1}/orca.nmrspec | 12 +++-- Butadien/p_{0,1}/output | 93 +++++++++++++++++++++++++++++++++++ 2 files changed, 102 insertions(+), 3 deletions(-) create mode 100644 Butadien/p_{0,1}/output diff --git a/Butadien/p_{0,1}/orca.nmrspec b/Butadien/p_{0,1}/orca.nmrspec index 1077163..8249bd2 100644 --- a/Butadien/p_{0,1}/orca.nmrspec +++ b/Butadien/p_{0,1}/orca.nmrspec @@ -5,7 +5,13 @@ 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 - -#end #end equiv nucl block +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/p_{0,1}/output b/Butadien/p_{0,1}/output new file mode 100644 index 0000000..b8c6ef4 --- /dev/null +++ b/Butadien/p_{0,1}/output @@ -0,0 +1,93 @@ +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 5.34 4.00 + 6 5.29 2.00 + 6 5.19 14.00 + 6 5.13 12.00 + 6 5.31 4.00 + 6 5.25 4.00 + 6 5.15 10.00 + 6 5.09 8.00 + 7 5.23 8.00 + 7 5.20 4.00 + 7 5.11 6.00 + 7 5.08 4.00 + 8 7.24 4.00 + 8 7.19 10.00 + 8 7.21 8.00 + 8 7.15 20.00 + 8 7.12 12.00 + 8 7.07 22.00 + 8 7.09 24.00 + 8 7.04 20.00 + 8 7.01 20.00 + 8 7.11 2.00 + 8 7.02 2.00 + 8 6.97 18.00 + 8 6.94 18.00 + 8 6.99 14.00 + 8 6.90 14.00 + 8 6.92 12.00 + 8 6.87 6.00 + 8 6.84 4.00 + 9 6.08 2.00 + 9 6.05 4.00 + 9 6.01 4.00 + 9 5.98 2.00 + 10 6.12 2.00 + 10 5.93 2.00 + 11 7.33 2.00 + 11 7.17 2.00 + 11 7.26 6.00 + 11 7.06 8.00 + 11 6.82 6.00 + 11 6.75 2.00 + 12 5.22 10.00 + 12 5.06 2.00 + 13 5.33 4.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 122.55 4.00 + 1 138.61 4.00 + 2 136.95 4.00 + +----------------------------------------------------- +Total time ... 0.017 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.009 sec (= 0.000 min) +------------------------------------------------------------------------------ +