PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)(cp)2o2 (sehpea)
2747 Ca(II)(Cp)2O2 (SEHPEA)
(Previous)
(Back)
(Next)
ΔHf: -102.8 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
Ca(II)(Cp)2O2 (SEHPEA)
H=-102.8 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.18193591 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18166975 +1 77.3217945 +1 0.0000000 +0 1 2 0
C 2.69566023 +1 121.9837505 +1 123.8466119 +1 1 2 3
C 2.69718507 +1 126.7983863 +1 116.8485548 +1 1 2 4
C 1.42217103 +1 73.6272228 +1 -26.5630777 +1 5 1 2
C 2.58300997 +1 135.1286316 +1 73.4350406 +1 6 5 1
H 2.92063256 +1 73.9976196 +1 -1.9683975 +1 7 6 5
H 2.21253695 +1 88.3205184 +1 133.9046280 +1 5 1 6
H 1.07008724 +1 120.3251961 +1 104.0890049 +1 5 1 9
H 1.06758451 +1 125.7879720 +1 169.0341833 +1 6 5 7
H 1.09712488 +1 86.1569569 +1 -175.3060858 +1 7 6 8
H 1.09624197 +1 128.3267360 +1 110.2874325 +1 7 6 12
H 1.10223889 +1 116.1081893 +1 143.2436707 +1 7 6 13
C 1.42329027 +1 118.4648005 +1 -149.1749615 +1 2 1 3
C 1.42901797 +1 107.5457252 +1 130.2349934 +1 2 1 15
H 1.10683216 +1 108.9558826 +1 169.4159125 +1 16 2 1
H 1.11205499 +1 110.2956790 +1 119.4594509 +1 16 2 17
H 1.09982290 +1 111.4047775 +1 58.8528055 +1 15 2 1
H 1.09593867 +1 109.8817956 +1 122.9226977 +1 15 2 19
H 1.10300473 +1 104.0215125 +1 116.6678854 +1 15 2 20
C 2.29226855 +1 65.4931378 +1 -83.3379913 +1 4 1 2
C 1.41614184 +1 72.0958633 +1 82.8551116 +1 22 4 1
C 1.42177354 +1 107.7304501 +1 0.1482313 +1 23 22 4
C 1.41854969 +1 36.2543311 +1 -178.9145501 +1 22 4 23
C 1.42901193 +1 107.5970809 +1 -18.7027399 +1 3 1 2
C 1.47983376 +1 161.7710070 +1 -12.9630068 +1 22 4 25
H 1.06461410 +1 125.6885625 +1 171.9925462 +1 23 22 24
H 1.06733513 +1 125.7019791 +1 173.3161805 +1 24 23 22
H 1.07011401 +1 120.2812575 +1 -159.7340207 +1 4 1 22
H 1.06754500 +1 126.0605637 +1 -172.0566022 +1 25 22 4
C 1.42328875 +1 118.6266614 +1 -130.3053706 +1 3 1 26
H 1.10682769 +1 108.9708349 +1 169.2385752 +1 26 3 1
H 1.11195615 +1 110.2665872 +1 119.4912221 +1 26 3 33
H 1.09693318 +1 112.2874884 +1 23.5659801 +1 27 22 4
H 1.09639278 +1 112.6021210 +1 122.2885344 +1 27 22 35
H 1.10229150 +1 109.9795057 +1 119.1559669 +1 27 22 36
H 1.09978804 +1 111.3916435 +1 59.7143858 +1 32 3 1
H 1.09589677 +1 109.8245272 +1 122.9116487 +1 32 3 38
H 1.10292085 +1 104.0745021 +1 116.6851694 +1 32 3 39
C 1.41921894 +1 107.6150052 +1 -172.0459908 +1 6 5 11
C 1.06459934 +1 60.8967647 +1 -4.2378011 +1 8 7 6
C 1.06739568 +1 31.1757148 +1 -58.6391348 +1 9 5 1