Formula SC17N2O5H14
Reduced formula SC17N2O5H14
Stoichiometry AB2C5D14E17
Number of species 5
Number of atoms 39
Unique ID 21
Packing density 0.124
Dipole moment [Debye] 7.256
HOMO-LUMO gap (B3LYP) [eV] 2.831
HOMO (B3LYP) [eV] -5.341
LUMO (B3LYP) [eV] -2.510
Tight-binding gap extrapolated [eV] 1.490
Optical gap (singlet-triplet gap) [eV] 2.010
Unit Monomer
HOMO (Tight-binding) [eV] -4.431
LUMO (Tight-binding) [eV] -2.941
Dimer-monomer HOMO difference (B3LYP) [eV] -0.455
Dimer-monomer LUMO difference (B3LYP) [eV] 0.215
GS Energy [eV] -41912.870
V_oc for PCBM acceptor [V] 0.631
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.234 0.000 0.000 No
2 0.000 7.388 0.000 No
3 0.000 0.000 3.724 No
Lengths [Å] 13.234 7.388 3.724
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web