1664 Me3AsI2 (ZODJOR)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.13   9.36   7.14  90.00  59.94  90.00    412.20  3.012           86.8 calc'd using PM7
                                       PM7:     7.53  10.86   7.45  82.89  60.38  83.35    524.55  2.367          -13.4 calc'd using PM7
                                       PM6:     7.80   9.09   7.78  88.98  60.03  89.22    477.33  2.601          -21.3 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4


  I     0.23841564 +1  -0.14239399 +1   0.03554980 +1
 As    -1.69226600 +1   1.31619534 +1   0.00467732 +1
  C    -1.20752875 +1   2.90981749 +1   0.88635494 +1
  H    -0.90296346 +1   2.76364636 +1   1.94594810 +1
  H    -2.05076485 +1   3.64018634 +1   0.92011427 +1
  H    -0.37076515 +1   3.45202704 +1   0.39168378 +1
  C    -2.13120029 +1   1.65032850 +1  -1.79329486 +1
  H    -1.32494489 +1   2.15347569 +1  -2.37155478 +1
  H    -2.39595833 +1   0.73935702 +1  -2.37447511 +1
  H    -3.02188547 +1   2.31705283 +1  -1.88802330 +1
  C    -3.09969864 +1   0.43572907 +1   0.88386788 +1
  H    -2.88310693 +1   0.16802146 +1   1.94144907 +1
  H    -3.41828999 +1  -0.51248038 +1   0.39474280 +1
  H    -4.02578181 +1   1.06003737 +1   0.91858216 +1
  I     3.51025378 +1  -2.69354353 +1   0.00477709 +1
  I    -3.66307521 +1  -2.08874724 +1  -2.22317467 +1
  I     1.83992443 +1  -5.93892201 +1  -2.08878542 +1
 As    -0.06789829 +1  -4.45055563 +1  -2.06479535 +1
  C     0.40860751 +1  -2.85376554 +1  -2.94179459 +1
  H     1.24817624 +1  -2.30639693 +1  -2.45834932 +1
  H    -0.44442645 +1  -2.13598278 +1  -2.98250624 +1
  H     0.71053895 +1  -2.99505812 +1  -4.00352792 +1
  C    -1.46270825 +1  -5.34110989 +1  -2.94962603 +1
  H    -1.22613441 +1  -5.64333759 +1  -3.99393021 +1
  H    -1.80432817 +1  -6.26821704 +1  -2.43653393 +1
  H    -2.37950786 +1  -4.71112564 +1  -3.03755092 +1
  C    -0.52899742 +1  -4.09593282 +1  -0.27108352 +1
  H     0.27918784 +1  -3.60677882 +1   0.31562717 +1
  H    -0.82065899 +1  -5.00221607 +1   0.30480697 +1
  H    -1.41185866 +1  -3.41700228 +1  -0.20236926 +1
 Tv     5.26106372 +1   5.38354388 +1  -0.06316707 +1 
 Tv     8.59703335 +1  -6.64270967 +1   0.03369182 +1 
 Tv     2.94902703 +1   2.34169947 +1   6.42819954 +1 
 

  Optimized PM6 data set:
 MERS=(1,1,1) GNORM=4 PM6


  I     0.41308938 +1  -0.15672935 +1   0.07830248 +1
 As    -1.64232167 +1   1.28284614 +1   0.01472969 +1
  C    -1.18073947 +1   2.89855704 +1   0.91422039 +1
  H    -0.82964260 +1   2.68891178 +1   1.94651570 +1
  H    -1.98704258 +1   3.64046646 +1   1.02538844 +1
  H    -0.36173382 +1   3.42560335 +1   0.38688392 +1
  C    -2.11010195 +1   1.62737718 +1  -1.80113672 +1
  H    -1.27919988 +1   2.11244184 +1  -2.34458750 +1
  H    -2.35650475 +1   0.68988498 +1  -2.33594754 +1
  H    -2.98355442 +1   2.28638815 +1  -1.95193792 +1
  C    -3.05734088 +1   0.37940968 +1   0.91884636 +1
  H    -2.74718660 +1   0.06141072 +1   1.93069813 +1
  H    -3.37103341 +1  -0.52861097 +1   0.36841524 +1
  H    -3.97946585 +1   0.96657562 +1   1.06853051 +1
  I     2.71022544 +1  -1.68795639 +1   0.17844204 +1
  I    -3.26992345 +1  -2.25672421 +1  -2.16087791 +1
  I     1.88704439 +1  -5.91350120 +1  -2.04062835 +1
 As    -0.13645880 +1  -4.42471266 +1  -2.07183114 +1
  C     0.34232406 +1  -2.81554234 +1  -2.97421062 +1
  H     1.17909722 +1  -2.30791994 +1  -2.45702280 +1
  H    -0.45105868 +1  -2.05590467 +1  -3.06039213 +1
  H     0.66948498 +1  -3.02220600 +1  -4.01055157 +1
  C    -1.53824081 +1  -5.33572262 +1  -2.98611077 +1
  H    -1.20782284 +1  -5.66286974 +1  -3.99029077 +1
  H    -1.86059294 +1  -6.23492190 +1  -2.43087546 +1
  H    -2.45800071 +1  -4.75233318 +1  -3.16313347 +1
  C    -0.61340579 +1  -4.05905288 +1  -0.26310738 +1
  H     0.23465430 +1  -3.60189865 +1   0.28326896 +1
  H    -0.89169285 +1  -4.98632965 +1   0.27450513 +1
  H    -1.45848177 +1  -3.36696283 +1  -0.11865462 +1
 Tv     4.58045438 +1   6.30841036 +1  -0.02727675 +1 
 Tv     7.42151320 +1  -5.23549748 +1   0.20175575 +1 
 Tv     2.24566693 +1   3.20317640 +1   6.72693810 +1