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

ru(co)4(pet3)   5060 Ru(CO)4(PEt3)

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    #  Species Formula
  5050 Ru(III)(Ox)3(3-) (DUKNOM) (Geo)C6O12Ru
  5051 Ru(III)(Ox)3(3-) (DUKNOM)C6O12Ru
  5052 Ruthenium(I) fluoride (Geo)FRu
  5053 Ruthenium(I) fluorideFRu
  5054 Ruthenium(IV) oxide difluoride (Geo)OF2Ru
  5055 Ruthenium(IV) oxide difluorideOF2Ru
  5056 Ruthenium(III) trifluoride (Geo)F3Ru
  5057 Ruthenium(III) trifluorideF3Ru
  5058 Ru(III)F6 2T2gF6Ru
  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


Dipole: 6.0 Debye,     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.
I.P.: 4.9 eV,     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.
  
 PULAY SHIFT=20 PM7
Ru(CO)4(PEt3)
 I=4.854 IR=PW91D D=6.045 DR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     2.24132674 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.55949294 +1   90.4997405 +1    0.0000000 +0     1     2     0
  C     1.56004982 +1   90.5202550 +1  119.8870579 +1     1     2     3
  C     1.56011122 +1   90.4746889 +1  120.0225814 +1     1     2     4
  C     2.00449585 +1  179.9496968 +1   46.0877353 +1     1     2     5
  O     1.17811545 +1  125.3232610 +1  179.7714661 +1     3     2     1
  O     1.17797050 +1  125.3712427 +1  179.7067467 +1     4     2     1
  O     1.17807185 +1  125.3098517 +1  179.8048506 +1     5     2     1
  O     1.14812398 +1  179.7343559 +1  123.8545777 +1     6     2     5
  C     1.93490304 +1  118.7875334 +1   63.0830568 +1     2     1     3
  C     1.93578346 +1  118.6473162 +1 -120.1194407 +1     2     1    11
  C     1.93648441 +1  118.5767668 +1 -119.8514454 +1     2     1    12
  H     1.11967228 +1  108.5317496 +1  170.9798324 +1    11     2     1
  H     1.12344897 +1  107.3482962 +1 -113.8380564 +1    11     2    14
  C     1.53478208 +1  117.0291290 +1 -122.5313324 +1    11     2    15
  H     1.11982454 +1  108.4988348 +1  171.6920419 +1    12     2     1
  H     1.12290706 +1  107.3969010 +1 -113.8755469 +1    12     2    17
  C     1.53462645 +1  116.9956872 +1 -122.5737309 +1    12     2    18
  H     1.11942509 +1  108.5106553 +1  171.4241099 +1    13     2     1
  H     1.12290285 +1  107.3618986 +1 -113.9575013 +1    13     2    20
  C     1.53487032 +1  116.9729435 +1 -122.4838960 +1    13     2    21
  H     1.10133624 +1  109.3593105 +1  173.9333172 +1    16    11     2
  H     1.10147155 +1  113.8778396 +1 -118.3995148 +1    16    11    23
  H     1.09843430 +1  113.3974315 +1 -122.9382466 +1    16    11    24
  H     1.10128264 +1  109.3586908 +1  174.6853448 +1    19    12     2
  H     1.10145768 +1  113.8562245 +1 -118.4310594 +1    19    12    26
  H     1.09842922 +1  113.4862554 +1 -122.9063272 +1    19    12    27
  H     1.10117498 +1  109.3827711 +1  174.0400289 +1    22    13     2
  H     1.10140924 +1  113.8833381 +1 -118.4092677 +1    22    13    29
  H     1.09850078 +1  113.3659874 +1 -122.9208715 +1    22    13    30