Dateien nach "Kaffee/theophylline" hochladen

Kaffee/theophylline/orca.inp

@@ -0,0 +1,2 @@
+!PBE D4 DEF2-SVP OPT
+* xyzfile 0 1 orca.xyz

Kaffee/theophylline/output

@@ -0,0 +1,81 @@
+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 :    31.770000 ppm 
+ User-defined shielding reference value for nuclei of type 6 :   188.100000 ppm 
+ Lines coalesce below   1.0000 Hz difference 
+ Printlevel : 0  NAtoms 21 
+
+Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done.
+Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... done.
+Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done.
+Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done.
+Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done.
+Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done.
+Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
+Atom 20, diagonalizing spin Hamiltonian of size 4 ... ... done.
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 1, ref value  31.7700 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+  12        4.03    9.00 
+  14        7.98    1.00 
+  14        7.97    1.00 
+  15        4.19    9.00 
+  20        9.50    1.00 
+  20        9.49    1.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 6, ref value 188.1000 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   1      163.77    1.00 
+   3      165.26    1.00 
+   4      120.73    1.00 
+   5      160.99    1.00 
+   7      145.80    1.00 
+   9       40.42    1.00 
+  13       37.60    1.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 7, ref value 109.1037 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+   0       38.96    2.00 
+   2        0.00    2.00 
+   6       21.11    2.00 
+   8      116.60    2.00 
+
+----------------------------------------------------- 
+ NMR Peaks for atom type 8, ref value -15.3540 ppm : 
+----------------------------------------------------- 
+Atom   shift[ppm]   rel.intensity  
+  10       -0.00    5.00 
+  11       26.83    5.00 
+
+----------------------------------------------------- 
+Total time                               ...      0.129 sec (=   0.002 min)
+Time in spin Hamiltonian diagonalization ...      0.000 sec (=   0.000 min)
+------------------------------------------------------------------------------
+