PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cu(ii)(nh3)6r
3620 Cu(II)(NH3)6 (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 UHF SHIFT=80 PM7
Cu(II)(NH3)6
<Cu-N> GR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.36722000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.16253870 +1 89.4444828 +1 0.0000000 +0 1 2 0
N 2.16199254 +1 90.1335098 +1 178.0033615 +1 1 3 2
N 2.16074544 +1 89.8081216 +1 178.2762138 +1 1 2 3
N 2.15492603 +1 87.8954265 +1 -89.0029485 +1 1 2 5
H 1.01817335 +1 112.9006273 +1 55.2651959 +1 6 1 2
H 1.01812518 +1 113.0186505 +1 -119.3205911 +1 6 1 7
H 1.01727269 +1 113.0206649 +1 -9.6565579 +1 5 1 2
H 1.01785742 +1 113.0790858 +1 -119.6487666 +1 5 1 9
H 1.01832763 +1 113.2773498 +1 -118.9842610 +1 4 1 6
H 1.01780300 +1 113.9655088 +1 120.1327188 +1 4 1 11
H 1.01736450 +1 113.7661791 +1 -102.2025044 +1 3 1 2
H 1.01783949 +1 113.1797901 +1 -120.1287923 +1 3 1 13
H 1.01394758 +1 112.6878861 +1 31.3770831 +1 2 1 3
H 1.01383986 +1 113.2344340 +1 -120.1311856 +1 2 1 15
N 2.15154473 +1 86.0878290 +1 179.7400227 +1 1 2 6
H 1.01777994 +1 114.1513363 +1 174.6551360 +1 17 1 2
H 1.01804989 +1 112.9822357 +1 -120.3756151 +1 17 1 18
H 1.01392021 +1 112.8317827 +1 -120.2573502 +1 2 1 16
H 1.01763237 +1 113.1498799 +1 -119.7281699 +1 3 1 14
H 1.01843345 +1 113.2067491 +1 120.0642623 +1 4 1 12
H 1.01738798 +1 113.9317444 +1 -120.0677249 +1 5 1 10
H 1.01746360 +1 114.3717700 +1 -120.3881424 +1 6 1 8
H 1.01806240 +1 113.1268432 +1 -119.1892403 +1 17 1 19