Formula C20N2O6F2H14
Reduced formula C10NO3FH7
Stoichiometry ABC3D7E10
Number of species 5
Number of atoms 44
Unique ID 22
Packing density 0.117
Dipole moment [Debye] 7.545
HOMO-LUMO gap (B3LYP) [eV] 3.103
HOMO (B3LYP) [eV] -5.774
LUMO (B3LYP) [eV] -2.672
Tight-binding gap extrapolated [eV] 2.817
Optical gap (singlet-triplet gap) [eV] 2.481
Unit Monomer
HOMO (Tight-binding) [eV] -5.835
LUMO (Tight-binding) [eV] -3.017
Dimer-monomer HOMO difference (B3LYP) [eV] 0.030
Dimer-monomer LUMO difference (B3LYP) [eV] 0.173
GS Energy [eV] -41671.948
V_oc for PCBM acceptor [V] 2.035
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.117 0.000 0.000 No
2 0.000 6.806 0.000 No
3 0.000 0.000 4.644 No
Lengths [Å] 13.117 6.806 4.644
Angles [°] 90.000 90.000 90.000
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