Formula OF4N4H10C18
Reduced formula OF4N4H10C18
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
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.051 0.000 0.000 No
2 0.000 7.487 0.000 No
3 0.000 0.000 2.689 No
Lengths [Å] 13.051 7.487 2.689
Angles [°] 90.000 90.000 90.000
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