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

k(i)o5ni (dughoc)   5890 K(I)O5NI (DUGHOC)

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    #  Species Formula
  5880 Iodine chloride (Geo)ClI
  5881 Iodine chlorideClI
  5882 Iodine monochlorideClI
  5883 1,2-ChloroiodoethaneC2H4ClI
  5884 1-Chloro-4-iodobutadieneC4H4ClI
  5885 Potassium iodide (Geo)KI
  5886 Potassium iodideKI
  5887 K(+)(H2O)5.I (Geo)H10O5KI
  5888 K(+)(H2O)5.IH10O5KI
  5889 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5890 K(I)O5NI (DUGHOC) C13H27NO5KI
  5891 Calcium monoiodide (Geo)CaI
  5892 Calcium monoiodideCaI
  5893 Ca(++)(H2O)5.IH10O5CaI
  5894 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5895 Scandium(I) iodideScI
  5896 Scandium(I) iodide (Geo)ScI
  5897 Scandium NH2 CH3 I (Geo)CH5NScI
  5898 Scandium(III) oxide iodideOScI
  5899 Scandium(III) oxide iodide (Geo)OScI
  5900 TiITiI


ΔHf: -250.7 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.
  
 PM7
K(I)O5NI (DUGHOC)
 H=-250.7 HR=PW91D
  I     0.00934082 +1   0.45351013 +1  -0.03378676 +1
  K     3.35994048 +1   0.02335657 +1  -0.02373019 +1
  O     7.90092585 +1  -0.83213730 +1   0.02508242 +1
  O     5.65502230 +1   1.11635227 +1   1.73611905 +1
  O     3.52409944 +1  -0.22645213 +1   3.11896171 +1
  O     2.71385421 +1  -2.38557214 +1   1.56889069 +1
  O     3.21903201 +1  -1.27300708 +1  -2.80310620 +1
  N     4.84791649 +1  -2.63436261 +1  -0.56286020 +1
  C     6.29295939 +1  -2.60059121 +1  -0.21042122 +1
  C     7.03711282 +1  -1.44717988 +1  -0.91339258 +1
  C     7.51911365 +1   0.44530550 +1   0.49105637 +1
  C     6.82576417 +1   0.31660879 +1   1.85479221 +1
  C     5.07449035 +1   1.52540875 +1   2.95639793 +1
  C     4.60054769 +1   0.36359178 +1   3.83213818 +1
  C     2.96860385 +1  -1.34597775 +1   3.79683827 +1
  C     2.06892174 +1  -2.04365353 +1   2.77522134 +1
  C     3.90106685 +1  -3.15564279 +1   1.69615001 +1
  C     4.15651356 +1  -3.66223466 +1   0.26461368 +1
  C     4.67223297 +1  -2.93827512 +1  -2.01077606 +1
  C     3.23370418 +1  -2.66031831 +1  -2.48360673 +1
  C     1.97722328 +1  -0.85823753 +1  -3.35298057 +1
  H     6.80207922 +1  -3.56331136 +1  -0.42943956 +1
  H     6.38193127 +1  -2.45195309 +1   0.89042658 +1
  H     6.36350324 +1  -0.72685930 +1  -1.40147665 +1
  H     7.74660271 +1  -1.83231671 +1  -1.67334873 +1
  H     6.89471799 +1   0.99677642 +1  -0.23397276 +1
  H     8.49353368 +1   0.96510234 +1   0.57789004 +1
  H     7.46134033 +1   0.68108302 +1   2.67728195 +1
  H     6.52630132 +1  -0.72590993 +1   2.06002965 +1
  H     4.22118692 +1   2.14660807 +1   2.60642811 +1
  H     5.78429464 +1   2.16853331 +1   3.50762973 +1
  H     4.23537606 +1   0.72942061 +1   4.81032227 +1
  H     5.39393572 +1  -0.38345156 +1   3.99943786 +1
  H     2.37693583 +1  -0.97649579 +1   4.65645952 +1
  H     3.76677935 +1  -2.00985407 +1   4.16672972 +1
  H     1.25751437 +1  -1.37124186 +1   2.40658293 +1
  H     1.61046787 +1  -2.94992076 +1   3.21187598 +1
  H     3.73698948 +1  -3.99847813 +1   2.38930143 +1
  H     4.71104665 +1  -2.51357960 +1   2.08104875 +1
  H     3.16061586 +1  -3.88699967 +1  -0.19367663 +1
  H     4.71060565 +1  -4.62307414 +1   0.30123465 +1
  H     4.95258126 +1  -3.98324217 +1  -2.25995492 +1
  H     5.35405172 +1  -2.28066373 +1  -2.60023531 +1
  H     2.46532047 +1  -2.87175436 +1  -1.71725764 +1
  H     3.00374267 +1  -3.24430594 +1  -3.39324952 +1
  H     2.08346333 +1   0.23105560 +1  -3.43273564 +1
  H     1.83332453 +1  -1.29928297 +1  -4.34283926 +1
  H     1.13581141 +1  -1.10691002 +1  -2.69309440 +1