PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
titanium tetraisopropoxide
2907 Titanium tetraisopropoxide
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ΔHf: -360.4 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.
SHIFT=80 PULAY PM7
Titanium tetraisopropoxide
H=-360.4 HR=NIST
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.78556689 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.36959390 +1 178.3447875 +1 0.0000000 +0 2 1 0
C 1.53842653 +1 108.6921563 +1 -72.6195341 +1 3 2 1
C 1.53826089 +1 108.7921212 +1 121.2682686 +1 3 2 4
O 1.78538498 +1 109.6438207 +1 -170.8511884 +1 1 2 4
C 1.36978223 +1 178.3877508 +1 121.6116201 +1 6 1 2
C 1.53822096 +1 108.7220910 +1 -147.0250393 +1 7 6 3
C 1.53824386 +1 108.8147040 +1 91.6883551 +1 7 6 3
O 1.78576616 +1 109.2488352 +1 119.8140915 +1 1 2 7
C 1.36936310 +1 177.8828288 +1 146.6980125 +1 10 1 2
C 1.53802380 +1 108.7939935 +1 -171.1401595 +1 11 10 3
C 1.53845962 +1 108.6932623 +1 67.5679173 +1 11 10 3
O 1.78561793 +1 109.3457753 +1 -120.6971636 +1 1 2 7
C 1.36949024 +1 177.9194507 +1 -12.4306022 +1 14 1 2
C 1.53805953 +1 108.7724907 +1 -58.8647779 +1 15 14 7
C 1.53829054 +1 108.7581800 +1 179.8218943 +1 15 14 7
H 1.11930425 +1 106.5586372 +1 -53.4266358 +1 3 2 15
H 1.09162902 +1 111.4301331 +1 -177.8799770 +1 4 3 2
H 1.09619676 +1 110.8654830 +1 61.2855622 +1 4 3 2
H 1.09627992 +1 110.5503229 +1 -57.1720526 +1 4 3 2
H 1.09156089 +1 111.4132216 +1 178.1454459 +1 5 3 2
H 1.09649445 +1 110.5612641 +1 57.4659949 +1 5 3 2
H 1.09623344 +1 110.8960728 +1 -61.0315598 +1 5 3 2
H 1.11942204 +1 106.5502783 +1 -42.1604754 +1 7 6 23
H 1.09155976 +1 111.4421290 +1 178.3113192 +1 8 7 6
H 1.09643527 +1 110.5558653 +1 57.5907295 +1 8 7 6
H 1.09619903 +1 110.9003334 +1 -60.8328460 +1 8 7 6
H 1.09163972 +1 111.4092899 +1 -177.8884794 +1 9 7 6
H 1.09610610 +1 110.9062109 +1 61.2855697 +1 9 7 6
H 1.09650361 +1 110.5856553 +1 -57.1922358 +1 9 7 6
H 1.11951358 +1 106.5238380 +1 -66.4702100 +1 11 10 20
H 1.09165882 +1 111.4263468 +1 178.1435560 +1 12 11 10
H 1.09631860 +1 110.5727298 +1 57.4388592 +1 12 11 10
H 1.09630808 +1 110.8912324 +1 -61.0258828 +1 12 11 10
H 1.09164164 +1 111.4259905 +1 -177.9750155 +1 13 11 10
H 1.09613858 +1 110.8719332 +1 61.1994265 +1 13 11 10
H 1.09632893 +1 110.5422477 +1 -57.2610920 +1 13 11 10
H 1.11952083 +1 106.5139723 +1 58.5950222 +1 15 14 27
H 1.09153998 +1 111.4291639 +1 178.1240512 +1 16 15 14
H 1.09639417 +1 110.5636421 +1 57.4192499 +1 16 15 14
H 1.09634026 +1 110.8979452 +1 -61.0446279 +1 16 15 14
H 1.09167900 +1 111.4090719 +1 -177.9088701 +1 17 15 14
H 1.09616041 +1 110.8965970 +1 61.2638280 +1 17 15 14
H 1.09634802 +1 110.5609089 +1 -57.2219932 +1 17 15 14