From 350a66377c41a8329318202d6d70bf9b9c326473 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:45:47 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,8}" hochladen --- Butadien/p_{0,8}/orca.nmrspec | 22 ++++++ Butadien/p_{0,8}/output | 145 ++++++++++++++++++++++++++++++++++ 2 files changed, 167 insertions(+) create mode 100644 Butadien/p_{0,8}/orca.nmrspec create mode 100644 Butadien/p_{0,8}/output diff --git a/Butadien/p_{0,8}/orca.nmrspec b/Butadien/p_{0,8}/orca.nmrspec new file mode 100644 index 0000000..12c8cca --- /dev/null +++ b/Butadien/p_{0,8}/orca.nmrspec @@ -0,0 +1,22 @@ +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 9} end +2 {1 8} end +3 {2 7} end +4 {3 6} end +5 {4 5} end +6 {10 23} end +7 {11 22} end +8 {12 21} end +9 {13 20} end +10 {14 18} end +11 {15 19} end +12 {16 17} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,8}/output b/Butadien/p_{0,8}/output new file mode 100644 index 0000000..de26733 --- /dev/null +++ b/Butadien/p_{0,8}/output @@ -0,0 +1,145 @@ +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 24 + +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 16 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 128 ... ... 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 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 23, 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 8.00 + 10 5.14 10.00 + 10 5.08 8.00 + 10 5.04 14.00 + 10 5.11 10.00 + 10 5.00 6.00 + 11 5.27 4.00 + 11 5.21 2.00 + 11 5.25 4.00 + 11 5.19 2.00 + 11 5.02 2.00 + 12 6.04 6.00 + 12 6.00 2.00 + 12 5.98 16.00 + 12 5.94 10.00 + 12 6.03 8.00 + 12 5.97 10.00 + 12 5.93 10.00 + 12 5.91 26.00 + 12 5.87 22.00 + 12 5.89 8.00 + 12 5.85 18.00 + 12 5.83 18.00 + 12 5.82 12.00 + 12 5.79 32.00 + 12 5.75 22.00 + 12 5.78 10.00 + 12 5.74 8.00 + 12 5.73 2.00 + 12 5.69 6.00 + 12 5.71 8.00 + 12 5.67 2.00 + 13 2.46 6.00 + 13 2.44 6.00 + 13 2.43 10.00 + 13 2.40 22.00 + 13 2.39 16.00 + 13 2.38 14.00 + 13 2.36 26.00 + 13 2.34 26.00 + 13 2.32 20.00 + 13 2.30 38.00 + 13 2.28 22.00 + 13 2.27 20.00 + 13 2.25 38.00 + 13 2.31 10.00 + 13 2.23 24.00 + 13 2.21 18.00 + 13 2.19 20.00 + 14 2.14 20.00 + 14 2.13 8.00 + 14 2.16 24.00 + 14 2.09 16.00 + 14 2.08 6.00 + 14 2.11 10.00 + 14 2.06 10.00 + 14 2.04 8.00 + 15 1.87 8.00 + 15 1.83 6.00 + 15 1.89 12.00 + 15 1.91 12.00 + 15 2.00 16.00 + 15 1.97 4.00 + 15 2.02 12.00 + 15 1.80 8.00 + 15 1.76 4.00 + 15 1.82 8.00 + 15 1.93 2.00 + 15 1.95 6.00 + 18 2.03 2.00 + 18 1.98 2.00 + 19 1.70 2.00 + 20 2.49 2.00 + 21 6.13 2.00 + 21 6.09 4.00 + 21 5.66 2.00 + 21 6.07 2.00 + 21 5.63 4.00 + 21 5.59 2.00 + 22 5.29 2.00 + 22 5.06 4.00 + 22 5.24 2.00 + 22 5.16 8.00 + 22 5.13 4.00 + 23 5.09 6.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 119.30 4.00 + 1 151.13 4.00 + 2 46.76 4.00 + 3 39.99 4.00 + 4 134.37 4.00 + +----------------------------------------------------- +Total time ... 0.027 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.008 sec (= 0.000 min) +------------------------------------------------------------------------------ +