PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sio4n (bojler)
1907 SiO4N (BOJLER)
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ΔHf: -263.4 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
SiO4N (BOJLER)
H=-263.4 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.67896625 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.66881885 +1 96.0038986 +1 0.0000000 +0 1 2 0
N 2.11221289 +1 81.5483491 +1 179.6889925 +1 1 3 2
O 1.64141752 +1 96.2532543 +1 119.6534221 +1 1 2 3
C 1.49445888 +1 106.4819253 +1 133.1792081 +1 4 1 5
C 1.56062991 +1 106.1189722 +1 -24.0141245 +1 6 4 1
O 1.39085073 +1 110.9828857 +1 28.6171382 +1 7 6 4
C 1.41129141 +1 112.1014981 +1 -0.3643517 +1 2 1 3
C 1.40976877 +1 113.3509331 +1 0.4364468 +1 3 1 2
H 2.16604729 +1 128.1365877 +1 -141.8643874 +1 4 1 6
H 1.78069322 +1 65.6506881 +1 81.2958778 +1 11 4 1
H 2.00163554 +1 142.9289987 +1 146.2563394 +1 5 1 2
H 1.80894288 +1 63.8587103 +1 105.7429012 +1 13 5 1
H 1.10540214 +1 113.1170156 +1 -122.2433818 +1 6 4 7
H 1.11248022 +1 109.5624809 +1 -119.1137886 +1 6 4 15
H 1.10962913 +1 111.5529705 +1 -120.9124629 +1 7 6 8
H 1.11026709 +1 111.0573871 +1 -122.0002532 +1 7 6 17
H 1.10882374 +1 106.4163075 +1 122.0028894 +1 9 2 1
H 1.10876548 +1 106.4579930 +1 116.2262767 +1 9 2 19
H 1.10755093 +1 106.8117387 +1 121.2399379 +1 10 3 1
H 1.10753025 +1 106.7490799 +1 116.6962832 +1 10 3 21
H 1.03732631 +1 110.5115060 +1 -98.3623926 +1 4 1 11
C 1.11046127 +1 36.4778740 +1 -36.6294003 +1 12 11 4
C 1.11062009 +1 35.4359779 +1 -42.2178648 +1 14 13 5