REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B | 0 | 0.675 eV | ||
| LUMO+2 | A | 0 | 0.504 eV | ||
| LUMO+1 | A | 0 | 0.361 eV | ||
| LUMO ● | B | 0 | -0.663 eV | ||
| HOMO ● | A | 2 | -6.905 eV | ||
| HOMO-1 | A | 2 | -7.451 eV | ||
| HOMO-2 | B | 2 | -8.079 eV | ||
| HOMO-3 | B | 2 | -8.306 eV | ||
| HOMO-4 | A | 2 | -8.639 eV | ||
| HOMO-5 | B | 2 | -8.639 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48881.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:14:46
Added 2026-09-14 08:02:18
Legacy ID None
System
Full Name 2,7-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID44629897
PubChem CID 44629897
Formula C26H16S2
Mass 392.5 u
Point Group C2
Orientation xy
Aliases
2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene
2,7-diphenyl[1]benzothieno[3,2-b]benzothiophene
2,7-diphenylbenzo[b]benzo[4,5]thieno[2,3-d]thiophene
2,7-diphenylbenzothiopheno[3,2-b]benzothiophene
DPh-BTBT
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1916 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix