| Formula | FS3N4H19C21 |
| Reduced formula | FS3N4H19C21 |
| Stoichiometry | AB3C4D19E21 |
| Number of species | 5 |
| Number of atoms | 48 |
| Unique ID | 19 |
| Packing density | 0.095 |
| Dipole moment [Debye] | 4.332 |
| HOMO-LUMO gap (B3LYP) [eV] | 3.589 |
| HOMO (B3LYP) [eV] | -5.427 |
| LUMO (B3LYP) [eV] | -1.838 |
| Tight-binding gap extrapolated [eV] | 2.682 |
| Optical gap (singlet-triplet gap) [eV] | 2.691 |
| Unit | Monomer |
| HOMO (Tight-binding) [eV] | -5.226 |
| LUMO (Tight-binding) [eV] | -2.545 |
| Dimer-monomer HOMO difference (B3LYP) [eV] | -0.100 |
| Dimer-monomer LUMO difference (B3LYP) [eV] | 0.353 |
| GS Energy [eV] | -63279.838 |
| V_oc for PCBM acceptor [V] | 1.426 |