PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Copper cis-diglycine r
3632 Copper cis-diglycine (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.
UHF RELSCF=10 PM7
Copper cis-diglycine
<Cu-O> <Cu-N> <O-Cu-N> <Cu-N> <O-Cu-N> <N-Cu-O-N> <Cu-O> GR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94662400 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.10132700 +1 177.3805780 +1 0.0000000 +0 1 2 0
N 2.11025200 +1 84.1128570 +1 -145.8017460 +1 1 2 3
H 1.02622100 +1 117.7800606 +1 -154.6139134 +1 4 1 2
H 1.01811702 +1 118.0420925 +1 -129.9752345 +1 4 1 5
O 3.58770375 +1 77.7467985 +1 -71.6312962 +1 3 1 4
C 1.20223828 +1 17.5728244 +1 -22.4104575 +1 7 3 1
C 1.49345397 +1 102.6011859 +1 14.8649259 +1 3 1 7
H 1.10554684 +1 113.5963377 +1 -148.8249366 +1 9 3 1
H 1.01899016 +1 120.2437508 +1 122.0255784 +1 3 1 9
H 1.02557546 +1 110.1592051 +1 122.8019420 +1 3 1 11
H 1.10317559 +1 111.5617541 +1 -119.8980036 +1 9 3 10
H 2.18782355 +1 122.1926457 +1 -110.0223616 +1 4 1 6
O 1.27962342 +1 128.5717138 +1 -176.6761813 +1 8 7 3
O 2.23336259 +1 138.1529730 +1 -68.5873363 +1 2 1 15
C 1.20582015 +1 26.6314322 +1 -0.1464568 +1 16 2 1
C 1.10259816 +1 38.8079792 +1 -11.0888107 +1 14 4 1
H 1.11696286 +1 106.5358402 +1 -121.4687872 +1 18 14 4