From 23a70d1aa8d490bc1005b6ee255411116ace9836 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:41:03 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,14}" hochladen --- Butadien/p_{0,14}/orca.nmrspec | 18 ++++ Butadien/p_{0,14}/output | 178 +++++++++++++++++++++++++++++++++ 2 files changed, 196 insertions(+) create mode 100644 Butadien/p_{0,14}/orca.nmrspec create mode 100644 Butadien/p_{0,14}/output diff --git a/Butadien/p_{0,14}/orca.nmrspec b/Butadien/p_{0,14}/orca.nmrspec new file mode 100644 index 0000000..e2dfee5 --- /dev/null +++ b/Butadien/p_{0,14}/orca.nmrspec @@ -0,0 +1,18 @@ +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 4} end +2 {1 3} end +3 {10 16} end +4 {11 15} end +5 {12 14} end +6 {17 18} end +7 {19 20} end +8 {21 23} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,14}/output b/Butadien/p_{0,14}/output new file mode 100644 index 0000000..29bae7b --- /dev/null +++ b/Butadien/p_{0,14}/output @@ -0,0 +1,178 @@ +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 26 + +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 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 24, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 25, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.18 14.00 + 10 5.15 22.00 + 10 5.19 10.00 + 10 5.17 4.00 + 10 5.08 26.00 + 10 5.05 20.00 + 10 5.09 24.00 + 10 5.06 10.00 + 10 5.12 34.00 + 10 5.14 8.00 + 10 5.02 22.00 + 10 5.03 12.00 + 11 5.24 10.00 + 11 5.25 6.00 + 11 5.22 6.00 + 11 4.99 10.00 + 11 5.01 6.00 + 12 5.86 6.00 + 12 5.83 4.00 + 12 5.80 8.00 + 12 5.78 4.00 + 12 5.76 8.00 + 12 5.73 8.00 + 12 5.71 12.00 + 12 5.68 18.00 + 12 5.65 8.00 + 12 5.62 12.00 + 12 5.59 10.00 + 12 5.56 6.00 + 12 5.64 2.00 + 12 5.53 4.00 + 12 5.50 4.00 + 13 3.17 1.00 + 13 3.18 4.00 + 13 3.20 6.00 + 13 3.07 12.00 + 13 3.09 18.00 + 13 3.11 22.00 + 13 2.98 28.00 + 13 3.00 28.00 + 13 3.01 30.00 + 13 3.22 5.00 + 13 3.12 10.00 + 13 3.03 9.00 + 13 3.14 2.00 + 13 3.04 1.00 + 13 2.88 10.00 + 13 2.90 14.00 + 13 2.91 27.00 + 13 2.93 11.00 + 13 2.94 2.00 + 13 2.78 1.00 + 13 2.80 4.00 + 13 2.82 6.00 + 13 2.83 4.00 + 13 2.85 1.00 + 14 5.95 2.00 + 14 5.75 2.00 + 14 5.57 2.00 + 14 5.47 2.00 + 14 5.89 2.00 + 14 5.51 2.00 + 14 5.41 2.00 + 15 5.27 2.00 + 15 4.97 4.00 + 15 5.11 2.00 + 17 1.76 8.00 + 17 1.67 12.00 + 17 1.57 12.00 + 17 1.60 24.00 + 17 1.47 4.00 + 19 1.65 8.00 + 19 1.54 12.00 + 19 1.73 8.00 + 19 1.63 16.00 + 19 1.53 8.00 + 19 1.45 4.00 + 19 1.52 20.00 + 19 1.43 8.00 + 19 1.71 4.00 + 19 1.49 8.00 + 19 1.40 4.00 + 21 4.08 8.00 + 21 4.06 12.00 + 21 4.04 20.00 + 21 4.14 4.00 + 21 4.11 8.00 + 21 3.96 8.00 + 21 3.94 16.00 + 21 3.92 12.00 + 21 4.01 20.00 + 21 3.99 8.00 + 21 3.89 8.00 + 21 3.87 4.00 + 22 2.39 5.00 + 22 2.27 4.00 + 22 2.15 1.00 + 22 2.44 3.00 + 22 2.32 6.00 + 22 2.21 3.00 + 22 2.49 3.00 + 22 2.37 6.00 + 22 2.41 4.00 + 22 2.29 6.00 + 22 2.18 2.00 + 22 2.47 4.00 + 22 2.35 8.00 + 22 2.23 4.00 + 22 2.52 2.00 + 22 2.25 2.00 + 22 2.54 1.00 + 24 4.93 1.00 + 24 4.96 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 118.15 4.00 + 1 149.96 4.00 + 2 51.02 1.00 + 5 29.41 1.00 + 6 32.52 1.00 + 7 36.00 1.00 + 8 146.13 1.00 + 9 119.77 1.00 + +----------------------------------------------------- +Total time ... 0.052 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.029 sec (= 0.000 min) +------------------------------------------------------------------------------ +