REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | -0.937 eV | ||
| LUMO+2 | A" | 0 | -1.043 eV | ||
| LUMO+1 | A" | 0 | -1.119 eV | ||
| LUMO ● | A" | 0 | -2.711 eV | ||
| HOMO ● | A" | 2 | -7.489 eV | ||
| HOMO-1 | A" | 2 | -8.236 eV | ||
| HOMO-2 | A" | 2 | -8.502 eV | ||
| HOMO-3 | A' | 2 | -8.550 eV | ||
| HOMO-4 | A" | 2 | -8.906 eV | ||
| HOMO-5 | A" | 2 | -9.105 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -200501.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:59:37
Added 2026-09-15 09:55:59
Legacy ID None
System
Full Name 1,2-Dibromo-6,14-dichloropyranthrene-8,16-dione
Short Name CID163014
Formula C30H10Br2Cl2O2
Mass 633.1 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2264 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix