A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D6-O_Se-Si-p2

NameA8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D6-O_Se-Si-p2
FormulaC98F4H78N8O4S8Se2Si2
UnitDimer
Bound box [Å]45.798(x) 14.146(y) 13.528(z)
Volume [Å^3]8764.300
Mass [au]1978.340
KS HOMO [eV]-4.956
KS LUMO-2.443
KS gap2.513
Triplet en.-
Dipole [D]9.306
Dipole vector-8.719(x), -0.167(y), 3.248(z)
Packing ratio0.030
InChIKeyBXSHVQYGJPDTDI-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)OC)C)c1cc(cc(c1)C)C)c1c(c2c(c(cs2)SC)n1C)F)C)SC)c1cc2c(s1)c(c(n2C)c1[se]c2c3oc(cc3[SiH2]c2c1)c1c(c2c(c(c(c3c(c(c(c4c3nc(c(n4)c3cc(cc(c3)C)C)c3ccc(c(c3)OC)C)c3cc4c(s3)c(c(n4C)c3[se]c4c5occc5[SiH2]c4c3)F)SC)C)n2C)F)s1)SC)F
CANONICAL SMILESCSc1c(c2cc3c(s2)c(c(n3C)c2cc3c([se]2)c2c([SiH2]3)cco2)F)c2nc(c3cc(C)cc(c3)C)c(nc2c(c1C)c1n(C)c2c(c1F)sc(c2SC)c1cc2c(o1)c1c([SiH2]2)cc([se]1)c1n(C)c2c(c1F)sc(c2)c1c(SC)c(C)c(c2c1nc(c1cc(C)cc(c1)C)c(n2)c1ccc(c(c1)OC)C)c1n(C)c2c(c1F)scc2SC)c1ccc(c(c1)OC)C
InChIInChI=1S/C98H78F4N8O4S8Se2Si2/c1-39-25-40(2)28-49(27-39)75-73(47-21-19-43(5)53(31-47)111-13)103-77-65(84-71(101)94-81(109(84)11)58(115-15)38-119-94)45(7)89(116-16)67(79(77)105-75)56-34-52-92(121-56)70(100)83(108(52)10)60-37-64-98(124-60)88-62(126-64)35-55(114-88)93-96(118-18)86-95(122-93)72(102)85(110(86)12)66-46(8)90(117-17)68(57-33-51-91(120-57)69(99)82(107(51)9)59-36-63-97(123-59)87-61(125-63)23-24-113-87)80-78(66)104-74(48-22-20-44(6)54(32-48)112-14)76(106-80)50-29-41(3)26-42(4)30-50/h19-38H,125-126H2,1-18H3
XC func.B3LYP

DFT-relaxed molecular geometry