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

methyl triphosphate anion   2038 Methyl triphosphate anion

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2028 Phosphorus pentafluoride (Geo)F5P
  2029 Phosphorus pentafluorideF5P
  2030 Phosphorus hexafluoride, anionF6P
  2031 Phosphorus dimer (Geo)P2
  2032 Phosphorus, dimerP2
  2033 P2H4H4P2
  2034 Pyrophosphoric acid (Geo)H4O7P2
  2035 Pyrophosphoric acid (Geo)H4O7P2
  2036 Pyrophosphoric acidH4O7P2
  2037 P2F4 (Geo)F4P2
  2038 Methyl triphosphate anion CH6O10P3
  2039 Methyl triphosphate (Geo)CH7O10P3
  2040 Methyl triphosphateCH7O10P3
  2041 Phosphorus tetramer (Geo)P4
  2042 Phosphorus, tetramerP4
  2043 Phosphorus trioxide (Geo)O6P4
  2044 Phosphorus trioxideO6P4
  2045 Phosphorus pentoxide (Geo)O10P4
  2046 Phosphorus pentoxideO10P4
  2047 Mg(II)O6(2-) (FAPSIY) (Geo)C4H16O16MgP4
  2048 Sulfur, cationS


ΔHf: -724.7 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.
  
 CHARGE=-1 PM7
Methyl triphosphate anion
 H=-724.7 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     1.46142641 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.57156536 +1  114.2190049 +1    0.0000000 +0     2     1     0
  P     1.62776358 +1  149.5616232 +1 -136.0994051 +1     3     2     1
  O     1.64991890 +1  100.6320378 +1  -53.4180265 +1     4     3     2
  P     1.55644059 +1  150.4130633 +1  -75.1194183 +1     5     4     3
  O     1.61610335 +1  111.4779564 +1   48.2640496 +1     6     5     4
  O     1.46437723 +1  114.3979347 +1  119.8422775 +1     6     5     7
  O     1.61138732 +1  108.8103371 +1  124.2240195 +1     6     5     8
  O     1.46449934 +1  115.0410815 +1  100.6801038 +1     4     3     5
  O     1.46579998 +1   97.8681443 +1  141.4749743 +1     4     3    10
  O     1.60202669 +1  109.3315228 +1  117.2304378 +1     2     1     3
  O     1.60396260 +1  111.2653392 +1  114.5253846 +1     2     1    12
  C     1.43216744 +1  123.9812549 +1  -69.7973401 +1     7     6     5
  H     1.01555107 +1  109.5431599 +1   27.7882747 +1     9     6     5
  H     1.02241987 +1  108.9985617 +1  158.0469402 +1    13     2     1
  H     1.02268532 +1  110.0042114 +1 -166.7275463 +1    12     2     1
  H     1.10121187 +1  114.9901064 +1   56.9890266 +1    14     7     6
  H     1.10239552 +1  100.4157059 +1  116.6787295 +1    14     7    18
  H     1.09606114 +1  112.2373237 +1  116.4750447 +1    14     7    19