diff --git a/Butadien/p_{0,12}/orca.nmrspec b/Butadien/p_{0,12}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,12}/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_{0,12}/output b/Butadien/p_{0,12}/output new file mode 100644 index 0000000..fa5b3de --- /dev/null +++ b/Butadien/p_{0,12}/output @@ -0,0 +1,177 @@ +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 32 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 32 ... ... 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 16 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 16 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 6.14 6.00 + 10 6.08 3.00 + 10 5.99 4.00 + 10 5.94 6.00 + 10 5.92 5.00 + 10 5.87 3.00 + 10 5.77 2.00 + 10 5.72 4.00 + 10 6.01 8.00 + 10 5.95 4.00 + 10 5.81 4.00 + 10 5.79 1.00 + 10 5.73 2.00 + 10 5.64 2.00 + 10 5.59 3.00 + 11 2.02 6.00 + 11 1.98 10.00 + 11 2.16 6.00 + 11 2.11 4.00 + 11 1.85 2.00 + 11 1.81 5.00 + 11 1.93 7.00 + 11 1.95 8.00 + 11 1.89 5.00 + 11 2.12 4.00 + 11 2.09 2.00 + 11 1.78 3.00 + 11 1.72 2.00 + 11 1.92 5.00 + 11 2.05 3.00 + 11 2.00 6.00 + 11 2.19 5.00 + 11 2.13 5.00 + 11 1.87 5.00 + 11 1.83 3.00 + 11 1.96 2.00 + 11 1.74 3.00 + 11 2.07 3.00 + 11 2.21 2.00 + 11 1.76 2.00 + 12 2.33 2.00 + 12 2.47 1.00 + 12 2.32 1.00 + 12 2.28 2.00 + 12 2.42 1.00 + 12 2.24 2.00 + 13 1.66 1.00 + 13 1.60 1.00 + 14 1.01 1.00 + 14 0.94 2.00 + 14 0.83 1.00 + 14 0.74 1.00 + 14 1.25 1.00 + 14 1.15 2.00 + 14 1.06 2.00 + 14 0.97 1.00 + 14 0.85 1.00 + 14 0.77 1.00 + 14 0.76 1.00 + 14 0.93 1.00 + 14 0.89 1.00 + 15 1.80 1.00 + 16 6.16 3.00 + 16 6.04 9.00 + 16 5.88 7.00 + 16 6.17 2.00 + 16 6.06 2.00 + 16 6.03 4.00 + 16 6.11 1.00 + 18 5.90 2.00 + 18 5.97 1.00 + 18 5.84 2.00 + 19 5.82 1.00 + 19 5.70 1.00 + 19 5.67 2.00 + 19 5.76 1.00 + 19 5.62 1.00 + 20 2.70 5.00 + 20 2.56 6.00 + 20 2.71 4.00 + 20 2.59 4.00 + 20 2.74 4.00 + 20 2.76 5.00 + 20 2.62 1.00 + 20 2.66 2.00 + 20 2.52 2.00 + 20 2.68 2.00 + 20 2.54 2.00 + 20 2.93 5.00 + 20 2.79 6.00 + 20 2.94 3.00 + 20 2.97 2.00 + 20 2.85 2.00 + 20 2.99 2.00 + 20 2.89 2.00 + 20 2.91 2.00 + 20 2.95 1.00 + 20 2.87 1.00 + 20 2.81 1.00 + 22 5.11 1.00 + 22 4.90 2.00 + 22 5.14 1.00 + 22 4.92 1.00 + 22 5.06 1.00 + 22 4.85 2.00 + 22 5.09 1.00 + 22 4.88 2.00 + 23 5.00 1.00 + 23 5.02 1.00 + 23 4.95 1.00 + 23 4.82 1.00 + 23 4.97 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 148.24 1.00 + 1 39.58 1.00 + 2 40.28 1.00 + 3 39.83 1.00 + 4 138.15 1.00 + 5 131.12 1.00 + 6 131.68 1.00 + 7 133.29 1.00 + 8 35.91 1.00 + 9 118.42 1.00 + +----------------------------------------------------- +Total time ... 0.020 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.003 sec (= 0.000 min) +------------------------------------------------------------------------------ +