From 5290d31809bba938e5f1c610029a60b84693ef85 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:49:38 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,10}" hochladen --- Butadien/p_{0,10}/orca.nmrspec | 11 ++ Butadien/p_{0,10}/output | 185 +++++++++++++++++++++++++++++++++ 2 files changed, 196 insertions(+) create mode 100644 Butadien/p_{0,10}/orca.nmrspec create mode 100644 Butadien/p_{0,10}/output diff --git a/Butadien/p_{0,10}/orca.nmrspec b/Butadien/p_{0,10}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,10}/orca.nmrspec @@ -0,0 +1,11 @@ +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 + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,10}/output b/Butadien/p_{0,10}/output new file mode 100644 index 0000000..181210c --- /dev/null +++ b/Butadien/p_{0,10}/output @@ -0,0 +1,185 @@ +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 64 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 1024 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 64 ... ... 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 64 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 8 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 6.03 1.00 + 10 5.90 2.00 + 10 5.78 1.00 + 10 5.81 4.00 + 10 5.68 6.00 + 10 5.56 2.00 + 11 2.59 1.00 + 11 2.46 2.00 + 11 2.55 1.00 + 11 2.42 3.00 + 11 2.30 4.00 + 11 2.39 3.00 + 11 2.26 4.00 + 11 2.51 1.00 + 11 2.48 1.00 + 11 2.35 3.00 + 11 2.23 6.00 + 11 2.32 3.00 + 11 2.19 6.00 + 11 2.16 6.00 + 11 2.13 8.00 + 11 2.10 4.00 + 11 2.06 4.00 + 12 1.80 3.00 + 12 1.76 5.00 + 12 1.95 7.00 + 12 1.92 8.00 + 12 1.74 5.00 + 12 1.70 5.00 + 12 1.89 14.00 + 12 1.86 7.00 + 12 1.78 1.00 + 12 1.93 3.00 + 12 1.72 2.00 + 12 1.68 2.00 + 12 1.87 2.00 + 12 1.84 5.00 + 12 1.66 3.00 + 12 1.81 3.00 + 13 1.42 2.00 + 13 1.26 1.00 + 13 1.57 1.00 + 13 1.29 2.00 + 13 1.13 1.00 + 13 1.44 1.00 + 14 3.21 26.00 + 14 3.15 44.00 + 14 3.07 44.00 + 14 3.01 48.00 + 14 3.16 18.00 + 14 3.10 46.00 + 14 3.03 21.00 + 14 2.96 33.00 + 14 3.24 12.00 + 14 3.18 28.00 + 14 3.05 43.00 + 14 3.11 25.00 + 14 3.28 4.00 + 14 3.22 9.00 + 14 2.99 29.00 + 14 2.94 21.00 + 14 3.26 5.00 + 14 3.33 1.00 + 14 3.13 12.00 + 14 3.30 1.00 + 14 2.92 17.00 + 14 2.90 7.00 + 14 2.87 7.00 + 14 2.89 1.00 + 14 2.84 3.00 + 14 2.82 3.00 + 14 2.77 1.00 + 14 2.86 2.00 + 14 3.00 1.00 + 15 6.33 1.00 + 15 6.29 1.00 + 15 6.10 1.00 + 15 6.05 1.00 + 15 6.20 1.00 + 15 6.15 1.00 + 15 5.97 1.00 + 15 5.92 1.00 + 16 5.12 3.00 + 16 5.16 1.00 + 16 4.89 3.00 + 16 4.93 2.00 + 16 5.08 3.00 + 16 4.85 1.00 + 17 4.94 3.00 + 17 4.98 1.00 + 17 5.04 1.00 + 17 4.91 1.00 + 18 5.73 11.00 + 18 5.71 4.00 + 18 5.60 9.00 + 18 5.58 3.00 + 18 5.75 3.00 + 18 5.62 2.00 + 18 5.80 2.00 + 18 5.67 2.00 + 19 5.85 2.00 + 19 5.89 1.00 + 19 5.83 1.00 + 20 2.02 6.00 + 20 2.00 3.00 + 20 1.97 5.00 + 20 1.99 1.00 + 20 2.18 1.00 + 20 2.11 1.00 + 20 2.24 1.00 + 20 2.21 1.00 + 20 2.08 2.00 + 20 2.15 1.00 + 21 1.63 1.00 + 21 2.04 2.00 + 22 5.06 1.00 + 22 5.02 1.00 + 23 5.22 1.00 + 23 5.00 1.00 + 23 5.17 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 152.90 1.00 + 1 47.12 1.00 + 2 36.63 1.00 + 3 46.21 1.00 + 4 150.05 1.00 + 5 115.14 1.00 + 6 137.57 1.00 + 7 132.93 1.00 + 8 38.14 1.00 + 9 117.15 1.00 + +----------------------------------------------------- +Total time ... 0.333 sec (= 0.006 min) +Time in spin Hamiltonian diagonalization ... 0.274 sec (= 0.005 min) +------------------------------------------------------------------------------ +