TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.400 | 3.712 eV |
| ▸ | S2 | A' | 0.031 | 3.803 eV |
| ▸ | S3 | A' | 0.004 | 4.670 eV |
| ▸ | S4 | A' | 0.066 | 4.924 eV |
| ▸ | S5 | A' | 0.665 | 5.015 eV |
| ▸ | S6 | A' | 0.029 | 5.162 eV |
| ▸ | S7 | A' | 0.201 | 5.299 eV |
| ▸ | S8 | A' | 0.182 | 5.353 eV |
| ▸ | S9 | A' | 1.576 | 5.568 eV |
| ▸ | S10 | A' | 0.040 | 5.731 eV |
| ▸ | S11 | A' | 0.012 | 6.001 eV |
| ▸ | S12 | A' | 0.019 | 6.337 eV |
| ▸ | S13 | A" | 0.000 | 6.393 eV |
| ▸ | S14 | A' | 0.235 | 6.393 eV |
| ▸ | S15 | A' | 0.020 | 6.414 eV |
| ▸ | S16 | A' | 0.021 | 6.598 eV |
| ▸ | S17 | A' | 0.037 | 6.652 eV |
| ▸ | S18 | A" | 0.000 | 6.653 eV |
| ▸ | S19 | A" | 0.000 | 6.703 eV |
| ▸ | S20 | A' | 0.027 | 6.796 eV |
| ▸ | S21 | A" | 0.000 | 6.844 eV |
| ▸ | S22 | A' | 0.857 | 6.861 eV |
| ▸ | S23 | A' | 0.030 | 6.953 eV |
| ▸ | S24 | A" | 0.001 | 7.089 eV |
| ▸ | S25 | A' | 0.358 | 7.141 eV |
| ▸ | S26 | A" | 0.001 | 7.215 eV |
| ▸ | S27 | A" | 0.000 | 7.257 eV |
| ▸ | S28 | A' | 0.199 | 7.334 eV |
| ▸ | S29 | A' | 0.335 | 7.397 eV |
| ▸ | S30 | A" | 0.000 | 7.506 eV |
| ▸ | S31 | A" | 0.000 | 7.537 eV |
| ▸ | S32 | A' | 0.117 | 7.548 eV |
| ▸ | S33 | A" | 0.000 | 7.564 eV |
| ▸ | S34 | A" | 0.000 | 7.597 eV |
| ▸ | S35 | A" | 0.002 | 7.635 eV |
| ▸ | S36 | A' | 0.198 | 7.673 eV |
| ▸ | S37 | A' | 0.061 | 7.697 eV |
| ▸ | S38 | A" | 0.000 | 7.728 eV |
| ▸ | S39 | A" | 0.002 | 7.822 eV |
| ▸ | S40 | A' | 0.138 | 7.847 eV |
| ▸ | S41 | A" | 0.002 | 7.894 eV |
| ▸ | S42 | A" | 0.006 | 7.906 eV |
| ▸ | S43 | A' | 0.224 | 7.971 eV |
| ▸ | S44 | A' | 0.371 | 7.975 eV |
| ▸ | S45 | A" | 0.000 | 7.978 eV |
| ▸ | S46 | A" | 0.000 | 8.020 eV |
| ▸ | S47 | A' | 0.071 | 8.113 eV |
| ▸ | S48 | A" | 0.000 | 8.149 eV |
| ▸ | S49 | A' | 0.243 | 8.161 eV |
| ▸ | S50 | A' | 0.009 | 8.188 eV |
| ▸ | S51 | A" | 0.001 | 8.205 eV |
| ▸ | S52 | A" | 0.002 | 8.225 eV |
| ▸ | S53 | A" | 0.009 | 8.233 eV |
| ▸ | S54 | A" | 0.003 | 8.294 eV |
| ▸ | S55 | A" | 0.001 | 8.349 eV |
| ▸ | S56 | A" | 0.000 | 8.357 eV |
| ▸ | S57 | A' | 0.261 | 8.358 eV |
| ▸ | S58 | A" | 0.001 | 8.423 eV |
| ▸ | S59 | A' | 0.014 | 8.430 eV |
| ▸ | S60 | A' | 0.080 | 8.493 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:48:31
Added 2026-09-10 09:20:20
Legacy ID None
System
Full Name 10-Fluorobenzo[a]pyrene
Short Name 10-fluorobenzo(a)pyrene
PubChem CID 52859
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
10-Fluorobenzo[pqr]tetraphene
BENZO(a)PYRENE, 10-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 |
|---|---|---|---|---|---|---|---|
| 1091 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix