REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.371 eV | ||
| LUMO+2 | A" | 0 | 0.465 eV | ||
| LUMO+1 | A" | 0 | -0.236 eV | ||
| LUMO ● | A" | 0 | -1.231 eV | ||
| HOMO ● | A" | 2 | -7.611 eV | ||
| HOMO-1 | A" | 2 | -7.707 eV | ||
| HOMO-2 | A" | 2 | -7.728 eV | ||
| HOMO-3 | A" | 2 | -9.048 eV | ||
| HOMO-4 | A" | 2 | -9.888 eV | ||
| HOMO-5 | A" | 2 | -10.228 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31323.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:18:51
Added 2026-09-10 19:54:08
Legacy ID None
System
Full Name 3-Chlorobenzo[ghi]fluoranthene
Short Name 3-chlorobenzo[ghi]fluoranthene
PubChem CID 14938398
Formula C18H9Cl
Mass 260.7 u
Point Group Cs
Orientation xy
Aliases 6-chloropentacyclo[8.8.0.0^{2,7}.0^{3,17}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1290 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix