PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Cu(II)O4N2 (CUAMAC)
3635 Cu(II)O4N2 (CUAMAC)
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ΔHf: -214.8 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.
UHF PM7
Cu(II)O4N2 (CUAMAC)
H=-214.8 HR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.86896079 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20183635 +1 91.8082888 +1 0.0000000 +0 2 1 0
N 2.04461813 +1 98.6509228 +1 -45.9187996 +1 1 2 3
N 2.04449935 +1 98.0782443 +1 92.6512434 +1 1 2 4
O 1.87124230 +1 95.4457757 +1 -165.4838736 +1 1 5 2
O 2.20241029 +1 95.7426198 +1 45.9302201 +1 6 1 4
C 1.23373094 +1 29.5423745 +1 -179.8329021 +1 7 6 1
C 1.49896000 +1 121.7663383 +1 -179.5718453 +1 8 7 6
H 2.49792797 +1 176.7891384 +1 -90.3686342 +1 2 1 3
H 1.77659107 +1 89.3717913 +1 129.4317919 +1 10 2 1
H 1.78128580 +1 93.6633165 +1 -59.3776110 +1 10 2 11
H 1.09738206 +1 111.2413944 +1 -27.2455004 +1 9 8 7
H 1.09814449 +1 110.2627694 +1 119.2337344 +1 9 8 13
H 1.09785482 +1 111.3182693 +1 119.0917800 +1 9 8 14
H 1.00568710 +1 118.6012190 +1 -83.5895534 +1 4 1 2
H 1.02442309 +1 106.7148049 +1 -121.4517100 +1 4 1 16
H 1.02253236 +1 107.6548198 +1 -115.8641534 +1 4 1 17
H 1.00553947 +1 118.6968691 +1 82.2711685 +1 5 1 2
H 1.02394188 +1 107.1392349 +1 121.9683862 +1 5 1 19
H 1.02333643 +1 107.2288351 +1 115.7690721 +1 5 1 20
C 1.23477798 +1 29.6960338 +1 179.5976475 +1 3 2 1
C 1.09591492 +1 70.7744895 +1 27.9389905 +1 10 2 12