REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.784 eV | ||
| LUMO+2 | A" | 0 | 0.581 eV | ||
| LUMO+1 | A" | 0 | -0.096 eV | ||
| LUMO ● | A" | 0 | -1.285 eV | ||
| HOMO ● | A" | 2 | -7.142 eV | ||
| HOMO-1 | A" | 2 | -7.511 eV | ||
| HOMO-2 | A" | 2 | -8.417 eV | ||
| HOMO-3 | A" | 2 | -8.614 eV | ||
| HOMO-4 | A" | 2 | -9.122 eV | ||
| HOMO-5 | A" | 2 | -10.305 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23623.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:33:30
Added 2026-09-10 09:26:01
Legacy ID None
System
Full Name 10-Fluorobenzo[j]fluoranthene
Short Name 10-fluorobenzo(j)fluoranthene
PubChem CID 125366
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
10-fluoro-benzo[j]fluoranthene
10F-B(j)F
6-fluoropentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3(8),4,6,9,12,14,16(20),17-decaene
Benzo(j)fluoranthene, 10-fluoro-
Benzo[j]fluoranthene, 10-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1095 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix