Dateien nach "Butadien/p_{0,11}" hochladen

2026-08-27 14:35:48 +02:00
parent 5320ed5f43
commit 5594164cfa
2 changed files with 57 additions and 0 deletions
@@ -0,0 +1,12 @@
+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 1 2 3 4 5} end
+2 {6 7 8 9 10 11} end
+end                                   #end equiv nucl block
+END                                   #essential end of input
@@ -0,0 +1,45 @@
+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 12 
+
+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 2 ... ... done.
+Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done.
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 1, ref value  31.1100 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   6        7.32   36.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 6, ref value 179.7300 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   0      132.96   36.00 
+
+----------------------------------------------------- 
+Total time                               ...      0.005 sec (=   0.000 min)
+Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
+------------------------------------------------------------------------------
+