PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)(en)3
2736 Calcium trisethylenediamine
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ΔHf: 204.6 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.
CHARGE=2 PM7
Calcium trisethylenediamine
H=204.6 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.54637103 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.55015083 +1 76.1095123 +1 0.0000000 +0 1 2 0
N 2.54988868 +1 92.6656202 +1 98.7204238 +1 1 2 3
N 2.54912879 +1 162.8215555 +1 -48.4741225 +1 1 2 4
N 2.54586340 +1 94.1251365 +1 141.9884597 +1 1 2 5
N 2.54512756 +1 100.1753236 +1 76.7271469 +1 1 2 6
C 1.49292612 +1 100.6227012 +1 17.0118262 +1 3 1 2
C 1.49302274 +1 100.6618016 +1 17.2287338 +1 2 1 3
C 1.49297277 +1 100.5703383 +1 67.6167845 +1 5 1 2
C 1.49297143 +1 100.6209830 +1 -149.8199791 +1 4 1 2
C 1.49307603 +1 100.6830810 +1 -75.0148430 +1 7 1 2
C 1.49309833 +1 100.4898924 +1 116.9065395 +1 6 1 2
H 1.11454831 +1 109.4074096 +1 72.0972924 +1 8 3 1
H 1.11460651 +1 109.4114592 +1 71.8657234 +1 9 2 1
H 1.11457914 +1 109.4057164 +1 71.8423735 +1 10 5 1
H 1.11455440 +1 109.4015842 +1 72.0643797 +1 11 4 1
H 1.11469156 +1 109.4003547 +1 72.3530461 +1 12 7 1
H 1.11457347 +1 109.4289149 +1 71.7564668 +1 13 6 1
H 1.12042741 +1 111.5085566 +1 115.5049252 +1 13 6 19
H 1.12038658 +1 111.5275748 +1 115.5341019 +1 8 3 14
H 1.12037581 +1 111.5104632 +1 115.4964787 +1 12 7 18
H 1.12038442 +1 111.5193875 +1 115.5179533 +1 9 2 15
H 1.12036685 +1 111.5187976 +1 115.5146350 +1 10 5 16
H 1.12034399 +1 111.5188779 +1 115.5291755 +1 11 4 17
H 1.02484034 +1 116.6050065 +1 118.4459635 +1 2 1 9
H 1.02457862 +1 116.5010893 +1 118.3839378 +1 3 1 8
H 1.02466475 +1 116.6482530 +1 118.4076595 +1 5 1 10
H 1.02459925 +1 116.5759990 +1 118.4152691 +1 4 1 11
H 1.02471761 +1 116.5770096 +1 118.3233658 +1 6 1 13
H 1.02484595 +1 116.6155011 +1 118.4659407 +1 7 1 12
H 1.02513816 +1 114.9252923 +1 123.6580350 +1 2 1 26
H 1.02523056 +1 114.8954820 +1 123.6412688 +1 7 1 31
H 1.02508569 +1 115.0248220 +1 123.6915217 +1 3 1 27
H 1.02506636 +1 114.9559218 +1 123.6900361 +1 4 1 29
H 1.02505423 +1 114.9510695 +1 123.7340163 +1 5 1 28
H 1.02521939 +1 115.1091441 +1 123.8048952 +1 6 1 30