Formula SF2O2N3H7C15
Reduced formula SF2O2N3H7C15
Stoichiometry AB2C2D3E7F15
Number of species 6
Number of atoms 30
Unique ID 18
Packing density 0.282
Dipole moment [Debye] 2.180
HOMO-LUMO gap (B3LYP) [eV] 3.277
HOMO (B3LYP) [eV] -5.716
LUMO (B3LYP) [eV] -2.438
Tight-binding gap extrapolated [eV] 1.973
Optical gap (singlet-triplet gap) [eV] 2.155
Unit Monomer
HOMO (Tight-binding) [eV] -5.011
LUMO (Tight-binding) [eV] -3.038
Dimer-monomer HOMO difference (B3LYP) [eV] -0.352
Dimer-monomer LUMO difference (B3LYP) [eV] 0.300
GS Energy [eV] -40508.348
V_oc for PCBM acceptor [V] 1.211
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.438 0.000 0.000 No
2 0.000 7.537 0.000 No
3 0.000 0.000 1.545 No
Lengths [Å] 12.438 7.537 1.545
Angles [°] 90.000 90.000 90.000
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