TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.317 | 3.830 eV |
| ▸ | S2 | A' | 0.002 | 4.050 eV |
| ▸ | S3 | A' | 0.023 | 4.509 eV |
| ▸ | S4 | A' | 0.003 | 4.596 eV |
| ▸ | S5 | A' | 0.619 | 4.708 eV |
| ▸ | S6 | A' | 0.913 | 5.320 eV |
| ▸ | S7 | A' | 0.023 | 5.441 eV |
| ▸ | S8 | A' | 0.041 | 5.588 eV |
| ▸ | S9 | A' | 0.552 | 5.901 eV |
| ▸ | S10 | A' | 0.203 | 5.925 eV |
| ▸ | S11 | A' | 0.270 | 6.217 eV |
| ▸ | S12 | A' | 0.778 | 6.231 eV |
| ▸ | S13 | A' | 0.329 | 6.289 eV |
| ▸ | S14 | A" | 0.000 | 6.609 eV |
| ▸ | S15 | A' | 0.063 | 6.615 eV |
| ▸ | S16 | A" | 0.000 | 6.633 eV |
| ▸ | S17 | A' | 0.003 | 6.664 eV |
| ▸ | S18 | A' | 0.063 | 6.670 eV |
| ▸ | S19 | A' | 0.550 | 6.809 eV |
| ▸ | S20 | A' | 0.027 | 6.888 eV |
| ▸ | S21 | A" | 0.000 | 6.961 eV |
| ▸ | S22 | A' | 0.059 | 6.963 eV |
| ▸ | S23 | A" | 0.000 | 7.058 eV |
| ▸ | S24 | A' | 0.009 | 7.081 eV |
| ▸ | S25 | A" | 0.001 | 7.098 eV |
| ▸ | S26 | A' | 0.010 | 7.162 eV |
| ▸ | S27 | A" | 0.000 | 7.253 eV |
| ▸ | S28 | A" | 0.003 | 7.276 eV |
| ▸ | S29 | A" | 0.000 | 7.338 eV |
| ▸ | S30 | A" | 0.000 | 7.438 eV |
| ▸ | S31 | A' | 0.045 | 7.481 eV |
| ▸ | S32 | A" | 0.000 | 7.518 eV |
| ▸ | S33 | A' | 0.268 | 7.569 eV |
| ▸ | S34 | A' | 0.203 | 7.605 eV |
| ▸ | S35 | A" | 0.003 | 7.692 eV |
| ▸ | S36 | A" | 0.000 | 7.797 eV |
| ▸ | S37 | A" | 0.000 | 7.833 eV |
| ▸ | S38 | A" | 0.001 | 7.843 eV |
| ▸ | S39 | A' | 0.621 | 7.877 eV |
| ▸ | S40 | A' | 0.003 | 7.916 eV |
| ▸ | S41 | A" | 0.002 | 7.923 eV |
| ▸ | S42 | A" | 0.001 | 8.033 eV |
| ▸ | S43 | A" | 0.005 | 8.050 eV |
| ▸ | S44 | A' | 0.044 | 8.056 eV |
| ▸ | S45 | A" | 0.002 | 8.066 eV |
| ▸ | S46 | A' | 0.100 | 8.084 eV |
| ▸ | S47 | A" | 0.000 | 8.142 eV |
| ▸ | S48 | A" | 0.000 | 8.168 eV |
| ▸ | S49 | A' | 0.072 | 8.191 eV |
| ▸ | S50 | A" | 0.000 | 8.195 eV |
| ▸ | S51 | A" | 0.004 | 8.229 eV |
| ▸ | S52 | A' | 0.002 | 8.244 eV |
| ▸ | S53 | A" | 0.000 | 8.294 eV |
| ▸ | S54 | A' | 0.005 | 8.312 eV |
| ▸ | S55 | A" | 0.000 | 8.319 eV |
| ▸ | S56 | A" | 0.000 | 8.391 eV |
| ▸ | S57 | A" | 0.000 | 8.418 eV |
| ▸ | S58 | A' | 0.076 | 8.419 eV |
| ▸ | S59 | A" | 0.000 | 8.458 eV |
| ▸ | S60 | A' | 0.017 | 8.511 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:38:31
Added 2026-09-10 20:19:12
Legacy ID None
System
Full Name 8-Fluorobenzo[k]fluoranthene
Short Name 8-fluorobenzo(k)fluoranthene
PubChem CID 135851
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation yx
Aliases
Benzo(k)fluoranthene, 8-fluoro-
Benzo[k]fluoranthene, 8-fluoro-
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
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1419 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix