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

po(ocn)3r   2008 PO(OCN)3 (Geo)

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    #  Species Formula
  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
  2006 Triphenyl phosphateC18H15O4P
  2007 PO(OCN)3C3N3O4P
  2008 PO(OCN)3 (Geo) C3N3O4P
  2009 (C2H4)(PO4H2)-OHC2H7O5P
  2010 (C2H4)(PO4H)-OMe, anionC3H8O5P
  2011 Phosphorus monofluoride (triplet)FP
  2012 CH2=P-FCH2FP
  2013 CH2=P-F (Geo)CH2FP
  2014 FPOOFP
  2015 Phosphorus difluorideF2P
  2016 OPF2OF2P
  2017 MethylphosphonodifluorideCH3OF2P
  2018 Phosphorus trifluoride (Geo)F3P


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
PO(OCN)3
 <P=O> <P-N> GR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.47442300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.67978300 +1  111.0318774 +1    0.0000000 +0     1     2     0
  N     1.64724956 +1  111.8443915 +1  119.1111176 +1     1     2     3
  N     1.64678349 +1  111.9924801 +1  121.8423627 +1     1     2     4
  C     1.23160941 +1  138.5015362 +1  179.6774331 +1     3     1     2
  C     1.23124971 +1  141.2414070 +1  176.9762419 +1     4     1     2
  C     1.23191379 +1  140.6307074 +1 -172.1357134 +1     5     1     2
  O     1.17319236 +1  167.2392828 +1  179.8202714 +1     6     1     3
  O     1.17234767 +1  168.6233328 +1  179.2820385 +1     7     1     4
  O     1.17219667 +1  168.2227449 +1 -178.7978855 +1     8     1     5