PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tri-acetyl borate
1445 Tri-acetyl borate
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ΔHf: -348.3 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
Tri-acetyl borate
H=-348.3 HR=PW91D
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.40562768 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.40520203 +1 120.0758007 +1 0.0000000 +0 1 2 0
O 1.40515005 +1 119.9286687 +1 179.5348413 +1 1 2 3
C 1.35325289 +1 125.3709839 +1 1.1465686 +1 2 1 3
C 1.35258654 +1 125.6320831 +1 -179.8164747 +1 3 1 2
C 1.35309108 +1 125.5896418 +1 1.6550526 +1 4 1 2
O 1.19964498 +1 123.5283425 +1 0.0780923 +1 6 3 1
O 1.19928287 +1 123.5371654 +1 0.4209088 +1 5 2 1
O 1.19925572 +1 123.5404789 +1 0.9619449 +1 7 4 1
C 1.49335267 +1 108.7405699 +1 179.9349822 +1 5 2 9
C 1.49361280 +1 108.9338025 +1 179.9844150 +1 6 3 8
C 1.49336795 +1 108.7318431 +1 179.8287572 +1 7 4 10
H 1.10235045 +1 111.1850859 +1 59.3241459 +1 11 5 2
H 1.10264256 +1 111.1750899 +1 -118.0884986 +1 11 5 14
H 1.09930182 +1 111.0796192 +1 -120.9430488 +1 11 5 15
H 1.10051814 +1 110.5640306 +1 -122.2284707 +1 12 6 3
H 1.10059309 +1 110.5327385 +1 -119.1543387 +1 12 6 17
H 1.10432379 +1 112.3511288 +1 -120.3417601 +1 12 6 18
H 1.10239354 +1 111.2124379 +1 58.5356020 +1 13 7 4
H 1.10260119 +1 111.1521176 +1 -118.0857173 +1 13 7 20
H 1.09928256 +1 111.0769453 +1 -120.9154557 +1 13 7 21