diff --git a/Butadien/p_{0,18}/orca.nmrspec b/Butadien/p_{0,18}/orca.nmrspec new file mode 100644 index 0000000..5508c42 --- /dev/null +++ b/Butadien/p_{0,18}/orca.nmrspec @@ -0,0 +1,21 @@ +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 21} end +7 {11 20} end +8 {12 19} end +9 {13 18} end +10 {14 17} end +11 {15 16} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,18}/output b/Butadien/p_{0,18}/output new file mode 100644 index 0000000..5bcc071 --- /dev/null +++ b/Butadien/p_{0,18}/output @@ -0,0 +1,124 @@ +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 22 + +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 64 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... 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 128 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 6.26 4.00 + 10 6.23 12.00 + 10 6.21 14.00 + 10 6.17 12.00 + 10 6.19 2.00 + 10 6.14 4.00 + 11 2.00 38.00 + 11 2.03 48.00 + 11 2.08 44.00 + 11 2.05 30.00 + 11 1.92 16.00 + 11 1.89 14.00 + 11 1.94 20.00 + 11 1.90 4.00 + 11 2.14 22.00 + 11 2.16 16.00 + 11 2.22 10.00 + 11 2.18 14.00 + 11 2.10 26.00 + 11 1.97 30.00 + 11 1.86 10.00 + 11 1.87 2.00 + 12 1.99 6.00 + 12 2.12 12.00 + 12 2.06 8.00 + 12 1.96 8.00 + 13 2.83 22.00 + 13 2.81 22.00 + 13 2.86 4.00 + 13 2.77 30.00 + 13 2.75 32.00 + 13 2.71 18.00 + 13 2.78 6.00 + 13 2.72 12.00 + 13 2.70 18.00 + 13 2.66 8.00 + 14 5.37 4.00 + 14 5.33 8.00 + 14 5.28 10.00 + 14 5.24 4.00 + 14 5.36 4.00 + 14 5.32 6.00 + 14 5.26 4.00 + 14 5.22 4.00 + 15 5.71 2.00 + 15 5.66 4.00 + 15 5.64 4.00 + 15 5.59 2.00 + 16 5.72 2.00 + 16 5.75 2.00 + 16 5.65 2.00 + 16 5.68 2.00 + 16 5.56 2.00 + 16 5.58 2.00 + 17 5.39 2.00 + 17 5.20 2.00 + 18 2.91 2.00 + 18 2.89 4.00 + 18 2.87 2.00 + 18 2.65 2.00 + 18 2.68 4.00 + 18 2.63 4.00 + 18 2.61 2.00 + 19 2.26 2.00 + 19 1.82 2.00 + 19 2.24 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 139.14 4.00 + 1 36.29 4.00 + 2 40.97 4.00 + 3 137.28 4.00 + 4 127.67 4.00 + +----------------------------------------------------- +Total time ... 0.017 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min) +------------------------------------------------------------------------------ +