Accuracy

Cu(II)S3N2Br(plus) (BRUCUA)   4240 Cu(II)S3N2Br(+) (BRUCUA)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4230 Methyl nickel(II) bromide (Geo)CH3NiBr
  4231 Nickel SH Br (Geo)HSNiBr
  4232 Nickel PH2 NH2 SH Br (Geo)H5NPSNiBr
  4233 Ni(II)S3N2Br(+) (BRUCUB) (Geo)C8H20N2S3NiBr
  4234 Ni(II)S3N2Br(+) (BRUCUB)C8H20N2S3NiBr
  4235 Copper(I) bromideCuBr
  4236 Copper(I) bromide (Geo)CuBr
  4237 Copper(III) oxide bromideOCuBr
  4238 Copper(III) oxide bromide (Geo)OCuBr
  4239 Cu(II)S3N2Br(+) (BRUCUA) (Geo)C8H20N2S3CuBr
  4240 Cu(II)S3N2Br(+) (BRUCUA) C8H20N2S3CuBr
  4241 Zn(II)N4Br(+) (DAEAZN) (Geo)C12H30N4ZnBr
  4242 Zn(II)N4Br(+) (DAEAZN)C12H30N4ZnBr
  4243 Gallium bromide (Geo)GaBr
  4244 Gallium bromideGaBr
  4245 Germanium bromideGeBr
  4246 BromogermaneH3GeBr
  4247 Bromogermane (Geo)H3GeBr
  4248 Bromotrimethylgermane (Geo)C3H9GeBr
  4249 TrimethylbromogermaneC3H9GeBr
  4250 GeO3Br (BUWCUR) (Geo)C6H12NO3GeBr


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