| Formula | SO2N3H15C17 |
| Reduced formula | SO2N3H15C17 |
| Stoichiometry | AB2C3D15E17 |
| Number of species | 5 |
| Number of atoms | 38 |
| Unique ID | 14 |
| Packing density | 0.111 |
| Dipole moment [Debye] | 3.228 |
| HOMO-LUMO gap (B3LYP) [eV] | 3.420 |
| HOMO (B3LYP) [eV] | -5.071 |
| LUMO (B3LYP) [eV] | -1.651 |
| Tight-binding gap extrapolated [eV] | 1.778 |
| Optical gap (singlet-triplet gap) [eV] | 2.372 |
| Unit | Monomer |
| HOMO (Tight-binding) [eV] | -4.294 |
| LUMO (Tight-binding) [eV] | -2.516 |
| Dimer-monomer HOMO difference (B3LYP) [eV] | -0.388 |
| Dimer-monomer LUMO difference (B3LYP) [eV] | 0.433 |
| GS Energy [eV] | -37279.500 |
| V_oc for PCBM acceptor [V] | 0.494 |