| Formula | S3C33N5OFH32 |
| Reduced formula | S3C33N5OFH32 |
| 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 |