REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.416 eV | ||
| LUMO+2 | A" | 0 | 0.062 eV | ||
| LUMO+1 | A" | 0 | -0.251 eV | ||
| LUMO ● | A" | 0 | -1.619 eV | ||
| HOMO ● | A" | 2 | -7.565 eV | ||
| HOMO-1 | A" | 2 | -8.096 eV | ||
| HOMO-2 | A" | 2 | -8.750 eV | ||
| HOMO-3 | A" | 2 | -9.795 eV | ||
| HOMO-4 | A" | 2 | -10.008 eV | ||
| HOMO-5 | A' | 2 | -10.128 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41874.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:46:44
Added 2026-09-10 19:43:43
Legacy ID None
System
Full Name 2-Nitro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-nitro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 12548077
Formula C14H7NO2S2
Mass 285.3 u
Point Group Cs
Orientation yx
Aliases 2-Nitrobenzo[b]benzo[4,5]thieno[2,3-d]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1237 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix