| Formula | C18N4OF4H10 |
| Reduced formula | C18N4OF4H10 |
| Stoichiometry | AB4C4D10E18 |
| Number of species | 5 |
| Number of atoms | 37 |
| Unique ID | 13 |
| Packing density | 0.165 |
| Dipole moment [Debye] | 4.551 |
| HOMO-LUMO gap (B3LYP) [eV] | 3.364 |
| HOMO (B3LYP) [eV] | -5.610 |
| LUMO (B3LYP) [eV] | -2.247 |
| Tight-binding gap extrapolated [eV] | 2.234 |
| Optical gap (singlet-triplet gap) [eV] | 2.353 |
| Unit | Monomer |
| HOMO (Tight-binding) [eV] | -5.179 |
| LUMO (Tight-binding) [eV] | -2.946 |
| Dimer-monomer HOMO difference (B3LYP) [eV] | -0.215 |
| Dimer-monomer LUMO difference (B3LYP) [eV] | 0.349 |
| GS Energy [eV] | -37713.269 |
| V_oc for PCBM acceptor [V] | 1.379 |