PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Ru(IV)S6Cl (ETCCRU)   5069 Ru(IV)S6Cl (ETCCRU)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5059 Ru(Cp)(CO)CP (CIMXAX) (Geo)C20H27O2PRu
  5060 Ru(CO)4(PEt3)C10H15O4PRu
  5061 Ru(CO)4(PEt3) (Geo)C10H15O4PRu
  5062 Ru(0)P5 (DOWFIE) (Geo)C15H42P5Ru
  5063 Ruthenium(I) chloride (Geo)ClRu
  5064 Ruthenium(I) chlorideClRu
  5065 [Ru(NH3)5Cl]++ (Geo)H15N5ClRu
  5066 RuN4SCl(+) (LUNXOH) (Geo)H12N4O2SClRu
  5067 RuN4SCl(+) (LUNXOH)H12N4O2SClRu
  5068 Ru(IV)S6Cl (ETCCRU) (Geo)C15H30N3S6ClRu
  5069 Ru(IV)S6Cl (ETCCRU) C15H30N3S6ClRu
  5070 Ruthenium(IV) oxide dichloride (Geo)OCl2Ru
  5071 Ruthenium(IV) oxide dichlorideOCl2Ru
  5072 Ru(CO)3Cl2(H2O) (OLUWUN) (Geo)C3H2O4Cl2Ru
  5073 Ru(CO)3Cl2(H2O) (OLUWUN)C3H2O4Cl2Ru
  5074 Ru(CO)3Cl2O (ZUHBEJ) (Geo)C7H8O4Cl2Ru
  5075 Ru(CO)3Cl2O (ZUHBEJ)C7H8O4Cl2Ru
  5076 Ruthenium(III) trichloride (Geo)Cl3Ru
  5077 Ruthenium(III) trichlorideCl3Ru
  5078 Ru(III)N3Cl3 (PIDMUK) (Geo)C2H8N3OCl3Ru
  5079 Ru(III)N3Cl3 (PIDMUK)C2H8N3OCl3Ru


ΔHf: -56.4 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PM7
Ru(IV)S6Cl (ETCCRU)
 H=-56.4 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     4.13916752 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.70725431 +1   40.7949862 +1    0.0000000 +0     1     2     0
 Cl     2.47703151 +1   94.0865338 +1  -95.7841828 +1     1     2     3
  S     4.44763566 +1  126.5563929 +1  129.3698324 +1     1     2     4
  S     1.67432153 +1   90.8682373 +1  132.9303780 +1     1     2     5
  S     3.28461200 +1   29.4665206 +1    6.7267388 +1     1     2     6
  C     1.77312722 +1  146.1595318 +1   -2.3466210 +1     3     1     2
  N     1.34270722 +1  116.3146140 +1 -175.3764660 +1     8     3     1
  C     1.47833526 +1  122.0310028 +1 -179.5073660 +1     9     8     3
  C     1.47896604 +1  124.4440471 +1 -179.3778324 +1     9     8    10
  C     1.53002415 +1  111.0648022 +1  -88.8938398 +1    10     9     8
  C     1.53025002 +1  111.1222616 +1  -89.9666011 +1    11     9     8
  C     1.68201340 +1   39.3465666 +1 -125.1641274 +1     5     1     2
  N     1.34784352 +1  122.9450563 +1  162.5042204 +1    14     5     1
  C     1.47936670 +1  124.6308080 +1 -176.7576972 +1    15    14     5
  C     1.47819843 +1  121.7220258 +1  179.2614987 +1    15    14    16
  C     1.53059254 +1  110.6810961 +1   89.3982411 +1    16    15    14
  C     1.53009026 +1  111.0660742 +1   89.6362336 +1    17    15    14
  C     1.67927810 +1   65.6408233 +1 -178.0335170 +1     7     1     2
  N     1.33900458 +1  129.2568293 +1 -174.5314360 +1    20     7     1
  C     1.47420013 +1  125.5980667 +1 -179.8652319 +1    21    20     7
  C     1.47937870 +1  120.1076446 +1 -179.1683073 +1    21    20    22
  C     1.53241933 +1  111.0015552 +1   94.6732985 +1    22    21    20
  C     1.53079354 +1  110.9043620 +1   89.3405173 +1    23    21    20
  H     1.11752195 +1  110.6552635 +1  122.9754207 +1    10     9    12
  H     1.11436542 +1  108.8715889 +1  115.1550120 +1    10     9    26
  H     1.11334961 +1  108.7078187 +1 -121.7485362 +1    11     9    13
  H     1.11701564 +1  110.6222374 +1 -115.3254711 +1    11     9    28
  H     1.09709303 +1  110.8185245 +1  179.5653962 +1    12    10     9
  H     1.10014730 +1  111.5204618 +1 -119.0924514 +1    12    10    30
  H     1.09467809 +1  112.0597475 +1 -120.1133214 +1    12    10    31
  H     1.09387758 +1  112.2730168 +1  -57.9536473 +1    13    11     9
  H     1.10252271 +1  111.3672971 +1  120.4134894 +1    13    11    33
  H     1.09585007 +1  110.9530401 +1  118.7531616 +1    13    11    34
  H     1.12156888 +1  111.1678011 +1 -122.6323483 +1    16    15    18
  H     1.11154645 +1  108.9153831 +1 -115.4341558 +1    16    15    36
  H     1.11764993 +1  110.6746143 +1 -122.6837137 +1    17    15    19
  H     1.11361974 +1  108.8280345 +1 -115.4286944 +1    17    15    38
  H     1.10381931 +1  111.1783838 +1  -63.9567085 +1    18    16    15
  H     1.09857576 +1  110.3909737 +1 -117.0353338 +1    18    16    40
  H     1.09137683 +1  112.5804887 +1 -121.2759687 +1    18    16    41
  H     1.09993834 +1  111.2947580 +1  -62.1524763 +1    19    17    15
  H     1.09465901 +1  112.0892097 +1  120.0577653 +1    19    17    43
  H     1.09681012 +1  110.8789661 +1  120.9218807 +1    19    17    44
  H     1.11328833 +1  108.9788434 +1  121.7566950 +1    22    21    24
  H     1.11681377 +1  110.4850428 +1  115.7686847 +1    22    21    46
  H     1.11193693 +1  109.1852859 +1  122.3533187 +1    23    21    25
  H     1.11907421 +1  109.8178841 +1  115.9393889 +1    23    21    48
  H     1.09479023 +1  112.0617523 +1   58.9957858 +1    24    22    21
  H     1.09493253 +1  110.9645963 +1  120.6630320 +1    24    22    50
  H     1.09971455 +1  111.0104910 +1  119.3642192 +1    24    22    51
  H     1.09595205 +1  110.9211631 +1 -179.8069798 +1    25    23    21
  H     1.09394567 +1  112.1576516 +1 -121.2487203 +1    25    23    53
  H     1.10163424 +1  110.7636077 +1 -119.8653551 +1    25    23    54
  S     1.76789525 +1  120.3877094 +1  178.5588282 +1    14     5    15