| Formula | S2C16N3OFH12 |
| Reduced formula | S2C16N3OFH12 |
| Stoichiometry | ABC2D3E12F16 |
| Number of species | 6 |
| Number of atoms | 35 |
| Unique ID | 16 |
| Packing density | 0.145 |
| Dipole moment [Debye] | 1.891 |
| HOMO-LUMO gap (B3LYP) [eV] | 3.301 |
| HOMO (B3LYP) [eV] | -5.592 |
| LUMO (B3LYP) [eV] | -2.291 |
| Tight-binding gap extrapolated [eV] | 2.273 |
| Optical gap (singlet-triplet gap) [eV] | 2.170 |
| Unit | Monomer |
| HOMO (Tight-binding) [eV] | -5.009 |
| LUMO (Tight-binding) [eV] | -2.736 |
| Dimer-monomer HOMO difference (B3LYP) [eV] | -0.291 |
| Dimer-monomer LUMO difference (B3LYP) [eV] | 0.223 |
| GS Energy [eV] | -47699.534 |
| V_oc for PCBM acceptor [V] | 1.209 |