REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Au | 0 | 0.474 eV | ||
| LUMO+2 | Bg | 0 | 0.389 eV | ||
| LUMO+1 | Au | 0 | -0.456 eV | ||
| LUMO ● | Bg | 0 | -2.181 eV | ||
| HOMO ● | Au | 2 | -7.287 eV | ||
| HOMO-1 | Bg | 2 | -8.159 eV | ||
| HOMO-2 | Ag | 2 | -8.972 eV | ||
| HOMO-3 | Au | 2 | -9.124 eV | ||
| HOMO-4 | Bg | 2 | -9.146 eV | ||
| HOMO-5 | Bu | 2 | -9.431 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42476.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:45:47
Added 2026-09-10 21:41:09
Legacy ID None
System
Full Name (2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Short Name thioindigo
PubChem CID 5378456
Formula C16H8O2S2
Mass 296.4 u
Point Group C2h
Orientation yx
Aliases
2-[(2E)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]-2,3-dihydro-1-benzothiophen-3-one
Ciba Pink B
Vat Red 41
Vat Red 5B
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1751 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix