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  1.  
  2.  
  3.                      SUMMARY OF  MNDO   CALCULATION
  4.  
  5.                                                             VERSION  5.00
  6.  
  7.  
  8.   C2  H6  O  
  9.                                                        09-Jan-92               
  10.  MOPAC 5.0 / MOLCAD 4.2 beta   date: Thu Jan  9 09:59:29 1992
  11.  structure data from : etoh.pdb
  12.  
  13.  
  14.      GRADIENTS WERE INITIALLY ACCEPTABLY SMALL                
  15.      SCF FIELD WAS ACHIEVED                                   
  16.  
  17.  
  18.           HEAT OF FORMATION       =        404.71225 KJ/MOL
  19.                                   =         96.72855 KCAL/MOL
  20.  
  21.  
  22.           ELECTRONIC ENERGY       =      -1894.35474 EV
  23.           CORE-CORE REPULSION     =       1237.28259 EV
  24.           TOTAL ENERGY            =       -657.07215 EV
  25.                                   =     -63397.60619 KJ/MOL
  26.                                   =     -15152.74080 KCAL/MOL
  27.  
  28.  
  29.  
  30.           GRADIENT NORM           =          0.00000
  31.           DIPOLE                  =          1.91894 DEBYE
  32.           NO. OF FILLED LEVELS    =         10
  33.           IONIZATION POTENTIAL    =         10.12749 EV
  34.           MOLECULAR WEIGHT        =         46.069    G/MOL
  35.           SCF CALCULATIONS        =          2
  36.           COMPUTATION TIME        =          1.340   SECONDS
  37.  
  38.  
  39.           FINAL GEOMETRY OBTAINED                                    CHARGE
  40.   
  41.  MOPAC 5.0 / MOLCAD 4.2 beta   date: Thu Jan  9 09:59:29 1992
  42.  structure data from : etoh.pdb
  43.   C    0.000000  0    0.000000  0    0.000000  0    0    0    0      -0.0677
  44.   C    1.391000  0    0.000000  0    0.000000  0    1    0    0       0.3008
  45.   O    1.080100  0  119.935692  0    0.000000  0    2    1    0      -0.2848
  46.   H    1.079214  0  125.304016  0    0.000000  0    3    2    1       0.2355
  47.   H    2.618229  0   27.465591  0   46.919319  0    4    3    2      -0.0997
  48.   H    1.764000  0   70.310829  0  -46.538788  0    5    4    3      -0.0969
  49.   H    2.135617  0   93.682594  0  -70.148560  0    6    5    4       0.0054
  50.   H    1.764287  0   79.521133  0  -29.462250  0    7    6    5       0.0175
  51.   H    1.764000  0   59.972900  0  100.929123  0    8    7    6      -0.0100
  52.   0    0.000000  0    0.000000  0    0.000000  0    0    0    0
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