PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)(en)3r
2737 Calcium trisethylenediamine (Geo)
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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
<Ca-N> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.58169200 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.54669807 +1 75.7701557 +1 0.0000000 +0 1 2 0
N 2.54589391 +1 92.7094977 +1 98.7805907 +1 1 2 3
N 2.54732028 +1 163.1611734 +1 -48.1402459 +1 1 2 4
N 2.54366768 +1 93.8593538 +1 141.6457401 +1 1 2 5
N 2.54390738 +1 99.6912974 +1 76.7385255 +1 1 2 6
C 1.49333393 +1 100.9587826 +1 17.1853700 +1 3 1 2
C 1.49213559 +1 100.0842690 +1 17.1701236 +1 2 1 3
C 1.49299850 +1 100.5260810 +1 67.1478375 +1 5 1 2
C 1.49300070 +1 100.5949074 +1 -150.1038102 +1 4 1 2
C 1.49307533 +1 100.6168568 +1 -74.8471860 +1 7 1 2
C 1.49305233 +1 100.4706587 +1 116.4420840 +1 6 1 2
H 1.11450416 +1 109.3710682 +1 71.6223830 +1 8 3 1
H 1.11446379 +1 109.3755652 +1 71.8816844 +1 9 2 1
H 1.11461011 +1 109.4050769 +1 72.0278267 +1 10 5 1
H 1.11462045 +1 109.4018063 +1 72.1059784 +1 11 4 1
H 1.11478290 +1 109.3916354 +1 72.3812445 +1 12 7 1
H 1.11458128 +1 109.4317945 +1 71.8482134 +1 13 6 1
H 1.12052831 +1 111.4856678 +1 115.4540033 +1 13 6 19
H 1.12045593 +1 111.4187400 +1 115.4054248 +1 8 3 14
H 1.12044678 +1 111.4888610 +1 115.4491051 +1 12 7 18
H 1.12047850 +1 111.5425317 +1 115.4990656 +1 9 2 15
H 1.12045633 +1 111.4965224 +1 115.4612360 +1 10 5 16
H 1.12044743 +1 111.4941545 +1 115.4635210 +1 11 4 17
H 1.02378730 +1 116.7692159 +1 118.3104111 +1 2 1 9
H 1.02480926 +1 116.5373846 +1 118.5458872 +1 3 1 8
H 1.02476798 +1 116.7762955 +1 118.4361695 +1 5 1 10
H 1.02477991 +1 116.6910316 +1 118.4507882 +1 4 1 11
H 1.02475598 +1 116.7256344 +1 118.3835007 +1 6 1 13
H 1.02491417 +1 116.7298477 +1 118.4623879 +1 7 1 12
H 1.02417726 +1 114.9086031 +1 124.0033252 +1 2 1 26
H 1.02536924 +1 114.9073520 +1 123.6962635 +1 7 1 31
H 1.02533839 +1 114.8610370 +1 123.4768732 +1 3 1 27
H 1.02526083 +1 114.9364379 +1 123.6939139 +1 4 1 29
H 1.02527597 +1 114.9430893 +1 123.7592827 +1 5 1 28
H 1.02543551 +1 115.0282377 +1 123.8068039 +1 6 1 30