A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D6-S_Se-Si-p2

NameA7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D6-S_Se-Si-p2
FormulaC86F4H68N6O6S6Se2Si2
UnitDimer
Bound box [Å]37.076(x) 14.002(y) 13.029(z)
Volume [Å^3]6763.875
Mass [au]1763.992
KS HOMO [eV]-5.098
KS LUMO-2.447
KS gap2.652
Triplet en.-
Dipole [D]5.711
Dipole vector-1.205(x), 0.871(y), 5.514(z)
Packing ratio0.034
InChIKeyIPAZEPUVWSFUCH-UHFFFAOYSA-N
SMILESc1(c(c(c(c2c1nc(c(n2)c1ccc(c(c1)C)F)c1cc(c(c(c1)F)OC)OC)c1cccn1C)OC)SC)c1cc(c(s1)c1[se]c2c3sc(cc3[SiH2]c2c1)c1ccc(c2c(c(c(c3c2nc(c(n3)c2cc(c(c(c2)F)OC)OC)c2ccc(c(c2)C)F)c2cc(c(s2)c2[se]c3c4sccc4[SiH2]c3c2)C)SC)OC)n1C)C
CANONICAL SMILESCOc1c(SC)c(c2sc(c(c2)C)c2cc3c([se]2)c2c([SiH2]3)ccs2)c2c(c1c1ccc(n1C)c1cc3c(s1)c1c([SiH2]3)cc([se]1)c1sc(cc1C)c1c(SC)c(OC)c(c3c1nc(c1cc(F)c(c(c1)OC)OC)c(n3)c1ccc(c(c1)C)F)c1cccn1C)nc(c(n2)c1cc(F)c(c(c1)OC)OC)c1ccc(c(c1)C)F
InChIInChI=1S/C86H68F4N6O6S6Se2Si2/c1-37-26-41(17-19-45(37)87)67-69(43-30-47(89)75(99-9)52(32-43)97-7)93-73-65(83(103-13)77(101-11)63(71(73)91-67)50-16-15-24-95(50)5)55-29-40(4)80(108-55)58-36-62-86(110-58)82-60(112-62)34-54(106-82)49-21-22-51(96(49)6)64-72-74(94-70(44-31-48(90)76(100-10)53(33-44)98-8)68(92-72)42-18-20-46(88)38(2)27-42)66(84(104-14)78(64)102-12)56-28-39(3)79(107-56)57-35-61-85(109-57)81-59(111-61)23-25-105-81/h15-36H,111-112H2,1-14H3
XC func.B3LYP

DFT-relaxed molecular geometry