PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn((c6h9)(nh2)3)2(plusplus)
3725 Zn[(C6H9)(NH2)3]2(++)
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ΔHf: 255.6 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
Zn[(C6H9)(NH2)3]2(++)
H=255.6 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.17115696 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.17162901 +1 90.3519668 +1 0.0000000 +0 1 2 0
N 2.17033689 +1 89.4940595 +1 -179.9125536 +1 1 3 2
N 2.16952348 +1 89.4884388 +1 -179.9495170 +1 1 2 3
N 2.17148479 +1 90.4180291 +1 -89.5801726 +1 1 2 5
N 2.16983431 +1 89.6190697 +1 179.9111375 +1 1 2 6
C 1.50753484 +1 114.0219026 +1 -45.2909066 +1 2 1 3
C 1.50737198 +1 113.9762483 +1 -45.2200192 +1 6 1 2
C 1.50750494 +1 113.9888239 +1 45.2992467 +1 3 1 2
C 1.50759539 +1 113.8685514 +1 45.0050979 +1 4 1 5
C 1.50757311 +1 114.0103101 +1 -134.9359417 +1 7 1 2
C 1.50760811 +1 113.9559943 +1 135.1277139 +1 5 1 2
C 1.53347716 +1 110.3466077 +1 -62.5518624 +1 13 5 1
C 1.53354558 +1 110.3645164 +1 -62.2021051 +1 11 4 1
C 1.53349303 +1 110.3740454 +1 124.6876476 +1 11 4 15
C 1.53354832 +1 110.3693240 +1 -62.2769425 +1 9 6 1
C 1.53348550 +1 110.3770375 +1 -62.2582796 +1 8 2 1
C 1.53348815 +1 110.3823872 +1 124.6226833 +1 8 2 18
H 1.02069938 +1 108.8801430 +1 122.0591579 +1 2 1 8
H 1.02061816 +1 108.9196999 +1 -122.0878529 +1 3 1 10
H 1.02069008 +1 108.9732562 +1 122.0190267 +1 4 1 11
H 1.02070024 +1 108.9813911 +1 -122.0811479 +1 5 1 13
H 1.02057755 +1 108.9405802 +1 -122.1100970 +1 6 1 9
H 1.02069144 +1 108.9271983 +1 -122.1039825 +1 7 1 12
H 1.13148781 +1 108.2101333 +1 117.6939634 +1 8 2 19
H 1.13151378 +1 108.2181837 +1 -117.6728118 +1 9 6 17
H 1.13154440 +1 108.2017531 +1 179.9258907 +1 10 3 1
H 1.13153000 +1 108.2031927 +1 117.6636763 +1 11 4 16
H 1.13147789 +1 108.2053864 +1 -179.9032291 +1 12 7 1
H 1.13150524 +1 108.2048449 +1 -117.6648755 +1 13 5 14
H 1.11776080 +1 108.1960093 +1 -163.9551793 +1 14 13 5
H 1.10943556 +1 110.4573999 +1 113.4346574 +1 14 13 32
H 1.11774514 +1 108.1809785 +1 -163.5925599 +1 15 11 4
H 1.10949982 +1 110.4185415 +1 113.3655452 +1 15 11 34
H 1.10951021 +1 110.4364067 +1 50.3383308 +1 16 11 4
H 1.11777139 +1 108.1886889 +1 113.3889647 +1 16 11 36
H 1.11776917 +1 108.1807382 +1 -163.7611176 +1 17 9 6
H 1.10947007 +1 110.4238004 +1 113.3983054 +1 17 9 38
H 1.11778449 +1 108.1885800 +1 -163.8755776 +1 18 8 2
H 1.10945450 +1 110.4274081 +1 113.4063887 +1 18 8 40
H 1.11782283 +1 108.1746066 +1 163.9341165 +1 19 8 2
H 1.10946610 +1 110.4381122 +1 -113.4200109 +1 19 8 42
H 1.02063568 +1 108.9255025 +1 115.8420451 +1 2 1 20
H 1.02059918 +1 108.8828125 +1 -115.8515554 +1 3 1 21
H 1.02063182 +1 109.0072829 +1 115.9206648 +1 4 1 22
H 1.02069201 +1 108.9205836 +1 -115.8683346 +1 5 1 23
H 1.02060914 +1 108.8644638 +1 -115.8383106 +1 6 1 24
H 1.02070166 +1 108.8870790 +1 -115.8327532 +1 7 1 25