PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(iii)n2cl (lewvis)
4011 As(III)N2Cl (LEWVIS)
(Previous)
(Back)
(Next)
ΔHf: -3.8 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
As(III)N2Cl (LEWVIS)
H=-3.8 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.24817324 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.84666330 +1 103.4778801 +1 0.0000000 +0 1 2 0
N 1.84815907 +1 103.2706812 +1 -91.9763500 +1 1 2 3
C 1.48111607 +1 115.1416198 +1 -97.1672531 +1 3 1 2
C 1.48138823 +1 115.0895354 +1 97.4554989 +1 4 1 2
C 1.46781708 +1 125.9715592 +1 150.9745691 +1 3 1 5
C 1.46797718 +1 125.8354174 +1 -150.4319408 +1 4 1 6
H 1.11178157 +1 111.1932280 +1 117.4656571 +1 5 3 1
H 1.11400689 +1 107.9145495 +1 117.5063008 +1 5 3 9
H 1.11392661 +1 107.8702769 +1 124.7536060 +1 6 4 1
H 1.11164651 +1 111.2144123 +1 117.7193422 +1 6 4 11
H 1.10588033 +1 111.0147894 +1 37.0982646 +1 7 3 1
H 1.10606138 +1 109.5748102 +1 117.8935000 +1 7 3 13
H 1.10613025 +1 112.7155791 +1 120.8105930 +1 7 3 14
H 1.10598972 +1 109.5772462 +1 -155.9017914 +1 8 4 1
H 1.10583303 +1 110.9881800 +1 117.9604594 +1 8 4 16
H 1.10619064 +1 112.7396345 +1 121.2943891 +1 8 4 17