Accuracy
Cu(II)S3N2Br(plus) (BRUCUA)
4240 Cu(II)S3N2Br(+) (BRUCUA)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: 103.0 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.
UHF CHARGE=1 PM7
Cu(II)S3N2Br(+) (BRUCUA)
H=103.0 HR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.57397775 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.20330948 +1 81.1900511 +1 0.0000000 +0 1 2 0
S 3.56457330 +1 38.5938972 +1 -62.5317109 +1 1 2 3
S 2.29132917 +1 74.5141698 +1 136.3118461 +1 1 4 2
C 1.81589317 +1 83.9505379 +1 -116.4176914 +1 4 1 2
C 1.51376190 +1 115.9189220 +1 -47.3666337 +1 6 4 1
N 2.12799398 +1 85.0096663 +1 135.9740175 +1 1 2 3
S 3.65930681 +1 65.4539172 +1 58.7861407 +1 1 2 8
C 1.81622484 +1 113.3536052 +1 -0.0877461 +1 5 1 8
C 1.49891944 +1 111.7622894 +1 122.6684154 +1 8 1 2
C 1.52743061 +1 113.1729220 +1 -99.2263059 +1 11 8 1
C 1.51252484 +1 118.6662382 +1 74.0385604 +1 10 5 1
H 1.02029859 +1 105.5138778 +1 159.1281748 +1 3 1 2
H 1.01827569 +1 109.6579110 +1 -113.6563959 +1 3 1 14
H 2.12103269 +1 92.7824349 +1 -144.5062658 +1 3 1 15
H 1.76791190 +1 66.8894647 +1 -179.7922735 +1 16 3 1
H 2.57443472 +1 94.8697451 +1 -60.4238325 +1 16 3 17
H 1.77589146 +1 90.0140030 +1 -1.6082553 +1 18 16 3
H 1.11776588 +1 103.6157010 +1 -120.4364907 +1 6 4 7
H 1.10708275 +1 108.0877541 +1 -111.2952170 +1 6 4 20
H 1.11503389 +1 110.7893198 +1 -52.9280275 +1 7 6 4
H 1.11597874 +1 108.6244511 +1 -112.9328207 +1 7 6 22
H 1.02040332 +1 108.3690259 +1 120.2626826 +1 8 1 11
H 1.01762702 +1 112.0372405 +1 116.0334628 +1 8 1 24
H 1.11379929 +1 106.2460891 +1 -125.9011251 +1 10 5 13
H 1.11692251 +1 107.3635604 +1 -110.4934631 +1 10 5 26
H 1.11294543 +1 107.5309977 +1 123.7984206 +1 11 8 12
H 1.11705770 +1 110.6876126 +1 114.3091658 +1 11 8 28
H 1.10830810 +1 110.0757798 +1 176.3781243 +1 12 11 8
H 1.11252298 +1 110.9165826 +1 115.5248750 +1 12 11 30
H 1.11385340 +1 109.5211743 +1 176.5664390 +1 13 10 5
H 1.11115619 +1 111.9614272 +1 -115.1130078 +1 13 10 32
C 1.11817911 +1 37.4061046 +1 -39.9738153 +1 17 16 3
C 1.11256280 +1 58.0655658 +1 -19.5103621 +1 18 16 19