| Formula | SC15N3O2F2H7 |
| Reduced formula | SC15N3O2F2H7 |
| 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 |