From 51737d8e1c3df52b983654b1d15e5b9c3849ab07 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:56:00 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,17}" hochladen --- Butadien/p_{0,17}/orca.nmrspec | 23 ++++++ Butadien/p_{0,17}/output | 137 +++++++++++++++++++++++++++++++++ 2 files changed, 160 insertions(+) create mode 100644 Butadien/p_{0,17}/orca.nmrspec create mode 100644 Butadien/p_{0,17}/output diff --git a/Butadien/p_{0,17}/orca.nmrspec b/Butadien/p_{0,17}/orca.nmrspec new file mode 100644 index 0000000..eb5e804 --- /dev/null +++ b/Butadien/p_{0,17}/orca.nmrspec @@ -0,0 +1,23 @@ +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 25} end +7 {11 24} end +8 {12 23} end +9 {13 22} end +10 {14 21} end +11 {15 20} end +12 {16 19} end +13 {17 18} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,17}/output b/Butadien/p_{0,17}/output new file mode 100644 index 0000000..afd3e5a --- /dev/null +++ b/Butadien/p_{0,17}/output @@ -0,0 +1,137 @@ +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 16 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 24, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 25, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.75 4.00 + 10 5.76 2.00 + 10 5.73 6.00 + 10 5.71 4.00 + 10 5.69 2.00 + 11 1.85 96.00 + 11 1.87 60.00 + 11 1.88 74.00 + 11 1.90 54.00 + 11 1.81 66.00 + 11 1.83 34.00 + 11 1.77 70.00 + 11 1.79 48.00 + 11 2.01 78.00 + 11 2.02 40.00 + 11 2.04 24.00 + 11 2.05 34.00 + 11 1.96 112.00 + 11 1.99 92.00 + 11 1.97 38.00 + 11 1.94 70.00 + 12 2.15 14.00 + 12 2.19 12.00 + 12 2.11 18.00 + 12 2.07 20.00 + 12 2.25 10.00 + 12 2.29 6.00 + 12 2.20 6.00 + 12 2.17 4.00 + 12 2.22 2.00 + 13 2.09 12.00 + 13 1.92 80.00 + 13 1.91 12.00 + 14 1.73 68.00 + 14 1.72 52.00 + 14 1.66 78.00 + 14 1.63 96.00 + 14 1.69 92.00 + 14 1.60 116.00 + 14 1.70 32.00 + 14 1.62 18.00 + 14 1.55 104.00 + 14 1.50 112.00 + 14 1.58 62.00 + 14 1.75 26.00 + 14 1.49 68.00 + 14 1.46 106.00 + 15 1.53 62.00 + 15 1.43 122.00 + 15 1.40 96.00 + 15 1.36 94.00 + 15 1.37 42.00 + 15 1.34 56.00 + 15 1.31 50.00 + 15 1.33 16.00 + 15 1.24 18.00 + 15 1.57 38.00 + 15 1.47 18.00 + 15 1.52 12.00 + 15 1.39 26.00 + 15 1.28 26.00 + 15 1.30 12.00 + 15 1.23 8.00 + 16 1.42 12.00 + 18 1.67 8.00 + 18 1.65 10.00 + 20 1.18 6.00 + 20 1.15 6.00 + 20 1.21 4.00 + 20 1.11 2.00 + 20 1.26 6.00 + 23 2.36 2.00 + 23 2.34 2.00 + 23 2.31 4.00 + 23 2.26 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 135.03 4.00 + 1 37.74 4.00 + 2 34.32 4.00 + 3 30.76 4.00 + 4 24.84 4.00 + +----------------------------------------------------- +Total time ... 0.131 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.097 sec (= 0.002 min) +------------------------------------------------------------------------------ +