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

ethylene phosphate   1995 Ethylene phosphate

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1985 Ethylphosphonic acidC2H7O3P
  1986 Trimethyl phosphiteC3H9O3P
  1987 Triethyl phosphiteC6H15O3P
  1988 Di-isopropyl ethylphosphonateC8H19O3P
  1989 Tri-isopropyl phosphiteC9H21O3P
  1990 Methyl phosphate anionCH4O4P
  1991 Methyl phosphateCH5O4P
  1992 Ethylene phosphate anion (Geo)C2H4O4P
  1993 Ethylene phosphate anionC2H4O4P
  1994 (C2H4)PO4HC2H5O4P
  1995 Ethylene phosphate C2H5O4P
  1996 Dimethyl phosphate anion (Geo)C2H6O4P
  1997 Dimethyl phosphate anionC2H6O4P
  1998 Dimethyl hydrogen phosphateC2H7O4P
  1999 Dimethyl hydrogen phosphate (Geo)C2H7O4P
  2000 Methyl ethyl phosphate anionC3H8O4P
  2001 Trimethyl phosphate (Geo)C3H9O4P
  2002 Trimethyl phosphateC3H9O4P
  2003 Triethyl phosphateC6H15O4P
  2004 Li(I)O4P (CEJQAJ) (Geo)H22LiC8O4P
  2005 Tri-n-butyl phosphateC12H27O4P


ΔHf: -233.2 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.
  
 PM7
Ethylene phosphate
 H=-233.2 HR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.44951570 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.52234040 +1  138.4212259 +1    0.0000000 +0     1     2     0
  C     1.54787458 +1   72.2025091 +1  110.3964683 +1     3     1     2
  O     1.44646957 +1   36.7887965 +1 -169.7581285 +1     3     1     4
  O     1.59539376 +1  117.0026147 +1 -152.5791896 +1     1     2     3
  O     1.44680520 +1  108.5287630 +1   -4.6671226 +1     4     3     1
  H     1.10687710 +1  125.4249095 +1   62.9987146 +1     3     1     5
  H     1.10704583 +1  116.9327173 +1 -145.4577514 +1     3     1     8
  H     1.10648798 +1  113.5361422 +1  118.5170826 +1     4     3     7
  H     1.10729140 +1  113.4782263 +1  125.9902695 +1     4     3    10
  H     1.02416330 +1  108.9707085 +1    1.5019987 +1     6     1     2