TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.297 | 3.688 eV |
| ▸ | S2 | A' | 0.118 | 3.806 eV |
| ▸ | S3 | A' | 0.015 | 4.574 eV |
| ▸ | S4 | A' | 0.421 | 4.937 eV |
| ▸ | S5 | A' | 0.017 | 5.017 eV |
| ▸ | S6 | A' | 0.509 | 5.137 eV |
| ▸ | S7 | A' | 0.058 | 5.367 eV |
| ▸ | S8 | A' | 0.121 | 5.397 eV |
| ▸ | S9 | A' | 1.170 | 5.485 eV |
| ▸ | S10 | A' | 0.175 | 5.747 eV |
| ▸ | S11 | A' | 0.009 | 5.991 eV |
| ▸ | S12 | A' | 0.543 | 6.357 eV |
| ▸ | S13 | A' | 0.007 | 6.384 eV |
| ▸ | S14 | A' | 0.001 | 6.461 eV |
| ▸ | S15 | A" | 0.000 | 6.581 eV |
| ▸ | S16 | A' | 0.002 | 6.582 eV |
| ▸ | S17 | A' | 0.056 | 6.653 eV |
| ▸ | S18 | A" | 0.000 | 6.707 eV |
| ▸ | S19 | A' | 0.038 | 6.766 eV |
| ▸ | S20 | A" | 0.000 | 6.833 eV |
| ▸ | S21 | A' | 0.925 | 6.844 eV |
| ▸ | S22 | A" | 0.002 | 6.893 eV |
| ▸ | S23 | A' | 0.001 | 6.942 eV |
| ▸ | S24 | A" | 0.000 | 7.007 eV |
| ▸ | S25 | A' | 0.341 | 7.098 eV |
| ▸ | S26 | A" | 0.000 | 7.232 eV |
| ▸ | S27 | A" | 0.001 | 7.251 eV |
| ▸ | S28 | A' | 0.012 | 7.264 eV |
| ▸ | S29 | A" | 0.001 | 7.364 eV |
| ▸ | S30 | A" | 0.000 | 7.371 eV |
| ▸ | S31 | A' | 0.436 | 7.425 eV |
| ▸ | S32 | A" | 0.000 | 7.503 eV |
| ▸ | S33 | A' | 0.122 | 7.569 eV |
| ▸ | S34 | A" | 0.000 | 7.621 eV |
| ▸ | S35 | A' | 0.314 | 7.665 eV |
| ▸ | S36 | A" | 0.005 | 7.679 eV |
| ▸ | S37 | A' | 0.004 | 7.711 eV |
| ▸ | S38 | A" | 0.002 | 7.759 eV |
| ▸ | S39 | A" | 0.000 | 7.786 eV |
| ▸ | S40 | A" | 0.000 | 7.800 eV |
| ▸ | S41 | A' | 0.124 | 7.848 eV |
| ▸ | S42 | A" | 0.001 | 7.915 eV |
| ▸ | S43 | A" | 0.000 | 7.933 eV |
| ▸ | S44 | A' | 0.317 | 7.997 eV |
| ▸ | S45 | A' | 0.462 | 8.018 eV |
| ▸ | S46 | A" | 0.000 | 8.037 eV |
| ▸ | S47 | A' | 0.080 | 8.054 eV |
| ▸ | S48 | A" | 0.001 | 8.084 eV |
| ▸ | S49 | A" | 0.000 | 8.159 eV |
| ▸ | S50 | A" | 0.005 | 8.182 eV |
| ▸ | S51 | A' | 0.023 | 8.201 eV |
| ▸ | S52 | A' | 0.079 | 8.210 eV |
| ▸ | S53 | A" | 0.002 | 8.243 eV |
| ▸ | S54 | A" | 0.000 | 8.294 eV |
| ▸ | S55 | A" | 0.000 | 8.312 eV |
| ▸ | S56 | A' | 0.124 | 8.374 eV |
| ▸ | S57 | A" | 0.001 | 8.383 eV |
| ▸ | S58 | A' | 0.105 | 8.410 eV |
| ▸ | S59 | A" | 0.000 | 8.449 eV |
| ▸ | S60 | A' | 0.026 | 8.545 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:44:52
Added 2026-09-10 20:10:38
Legacy ID None
System
Full Name 6-Fluorobenzo[a]pyrene
Short Name 6-fluorobenzo(a)pyrene
PubChem CID 100250
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
6-Fluorobenzo[pqr]tetraphene
Benzo(a)pyrene, 6-fluoro-
Benzo[a]pyrene, 6-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 |
|---|---|---|---|---|---|---|---|
| 1380 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix