Formula FOS3N5H32C33
Reduced formula FOS3N5H32C33
Stoichiometry ABC3D5E32F33
Number of species 6
Number of atoms 75
Unique ID 23
Packing density 0.035
Dipole moment [Debye] 0.953
HOMO-LUMO gap (B3LYP) [eV] 3.249
HOMO (B3LYP) [eV] -5.076
LUMO (B3LYP) [eV] -1.826
Tight-binding gap extrapolated [eV] 2.815
Optical gap (singlet-triplet gap) [eV] 2.363
Unit Monomer
HOMO (Tight-binding) [eV] -4.978
LUMO (Tight-binding) [eV] -2.163
Dimer-monomer HOMO difference (B3LYP) [eV] -0.049
Dimer-monomer LUMO difference (B3LYP) [eV] 0.168
GS Energy [eV] -79477.567
V_oc for PCBM acceptor [V] 1.178
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.916 0.000 0.000 No
2 0.000 14.558 0.000 No
3 0.000 0.000 12.760 No
Lengths [Å] 12.916 14.558 12.760
Angles [°] 90.000 90.000 90.000
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