PM7 Accuracy

ethyl octanoate   1187 Ethyl octanoate

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    #  Species Formula
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoate C10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2
  1190 Isonaphthoic acidC11H8O2
  1191 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1192 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1193 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1194 p-tert-Butyl benzoic acidC11H14O2
  1195 Oxacyclododecan-2-oneC11H20O2
  1196 Ethyl nonanoateC11H22O2
  1197 1,1-DibutoxypropaneC11H24O2


DHf: -136.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Ethyl octanoate
 H=-136.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52026521  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.43618157  1  104.0790768  1    0.0000000  0     2     1     0
  C     1.35619690  1  116.2902734  1  179.9374966  1     3     2     1
  C     1.49866310  1  109.4465340  1  179.9528891  1     4     3     2
  C     1.53066609  1  110.0730212  1  179.9467432  1     5     4     3
  C     1.53241469  1  110.6679382  1 -179.9714808  1     6     5     4
  C     1.53418934  1  110.3831529  1  179.9840199  1     7     6     5
  C     1.53358402  1  110.7083488  1  179.9994983  1     8     7     6
  C     1.53466992  1  110.7373429  1  179.9465983  1     9     8     7
  C     1.52859186  1  110.8870546  1  179.9783280  1    10     9     8
  H     1.09790010  1  111.2810195  1  -59.6341567  1     1     2     3
  H     1.09789575  1  111.2668741  1  119.1024544  1     1     2    12
  O     1.20382948  1  122.2218786  1  179.9955613  1     4     3     5
  H     1.09559607  1  111.1449914  1  120.4379575  1     1     2    13
  H     1.10436117  1  112.9928402  1  117.4823172  1     2     1     3
  H     1.10402899  1  113.0612883  1  125.0500135  1     2     1    16
  H     1.11094353  1  109.8368305  1 -122.5100750  1     5     4     6
  H     1.11115460  1  109.7806733  1 -115.0999397  1     5     4    18
  H     1.10862311  1  110.0719665  1  122.4041447  1     6     5     7
  H     1.10863435  1  110.0564542  1  115.2528472  1     6     5    20
  H     1.10602041  1  110.2510376  1 -121.7134902  1     7     6     8
  H     1.10611923  1  110.2264305  1 -116.6452973  1     7     6    22
  H     1.10625741  1  110.0746948  1  121.8989548  1     8     7     9
  H     1.10632907  1  110.0521504  1  116.2704167  1     8     7    24
  H     1.10564944  1  110.1508377  1 -121.8616680  1     9     8    10
  H     1.10572794  1  110.1293004  1 -116.3434359  1     9     8    26
  H     1.10637119  1  109.9961310  1  121.9217923  1    10     9    11
  H     1.10644405  1  109.9804367  1  116.2101796  1    10     9    28
  H     1.09560289  1  111.4466439  1  -60.1953238  1    11    10     9
  H     1.09562775  1  111.4545060  1  120.1401855  1    11    10    30
  H     1.09568886  1  111.2321050  1  119.9227621  1    11    10    31