TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.344 | 3.730 eV |
| ▸ | S2 | A' | 0.082 | 3.814 eV |
| ▸ | S3 | A' | 0.003 | 4.627 eV |
| ▸ | S4 | A' | 0.158 | 4.965 eV |
| ▸ | S5 | A' | 0.510 | 5.009 eV |
| ▸ | S6 | A' | 0.019 | 5.128 eV |
| ▸ | S7 | A' | 0.369 | 5.309 eV |
| ▸ | S8 | A' | 0.065 | 5.351 eV |
| ▸ | S9 | A' | 1.230 | 5.480 eV |
| ▸ | S10 | A' | 0.071 | 5.722 eV |
| ▸ | S11 | A' | 0.033 | 6.058 eV |
| ▸ | S12 | A' | 0.393 | 6.325 eV |
| ▸ | S13 | A' | 0.130 | 6.379 eV |
| ▸ | S14 | A' | 0.011 | 6.426 eV |
| ▸ | S15 | A" | 0.000 | 6.436 eV |
| ▸ | S16 | A' | 0.010 | 6.562 eV |
| ▸ | S17 | A' | 0.047 | 6.650 eV |
| ▸ | S18 | A" | 0.000 | 6.748 eV |
| ▸ | S19 | A" | 0.000 | 6.760 eV |
| ▸ | S20 | A' | 0.297 | 6.806 eV |
| ▸ | S21 | A" | 0.002 | 6.813 eV |
| ▸ | S22 | A' | 0.728 | 6.847 eV |
| ▸ | S23 | A' | 0.004 | 6.916 eV |
| ▸ | S24 | A" | 0.001 | 7.087 eV |
| ▸ | S25 | A' | 0.286 | 7.124 eV |
| ▸ | S26 | A" | 0.000 | 7.218 eV |
| ▸ | S27 | A" | 0.000 | 7.236 eV |
| ▸ | S28 | A' | 0.162 | 7.308 eV |
| ▸ | S29 | A' | 0.238 | 7.391 eV |
| ▸ | S30 | A" | 0.000 | 7.480 eV |
| ▸ | S31 | A" | 0.000 | 7.496 eV |
| ▸ | S32 | A' | 0.177 | 7.521 eV |
| ▸ | S33 | A" | 0.000 | 7.547 eV |
| ▸ | S34 | A" | 0.000 | 7.602 eV |
| ▸ | S35 | A" | 0.001 | 7.649 eV |
| ▸ | S36 | A' | 0.322 | 7.669 eV |
| ▸ | S37 | A' | 0.018 | 7.726 eV |
| ▸ | S38 | A" | 0.000 | 7.739 eV |
| ▸ | S39 | A" | 0.001 | 7.771 eV |
| ▸ | S40 | A" | 0.000 | 7.819 eV |
| ▸ | S41 | A' | 0.222 | 7.837 eV |
| ▸ | S42 | A" | 0.001 | 7.901 eV |
| ▸ | S43 | A' | 0.427 | 7.960 eV |
| ▸ | S44 | A" | 0.001 | 8.005 eV |
| ▸ | S45 | A' | 0.171 | 8.034 eV |
| ▸ | S46 | A" | 0.000 | 8.049 eV |
| ▸ | S47 | A' | 0.090 | 8.098 eV |
| ▸ | S48 | A" | 0.000 | 8.139 eV |
| ▸ | S49 | A" | 0.000 | 8.168 eV |
| ▸ | S50 | A' | 0.019 | 8.173 eV |
| ▸ | S51 | A" | 0.001 | 8.194 eV |
| ▸ | S52 | A' | 0.079 | 8.227 eV |
| ▸ | S53 | A" | 0.004 | 8.236 eV |
| ▸ | S54 | A" | 0.001 | 8.249 eV |
| ▸ | S55 | A' | 0.272 | 8.371 eV |
| ▸ | S56 | A" | 0.000 | 8.395 eV |
| ▸ | S57 | A' | 0.070 | 8.440 eV |
| ▸ | S58 | A" | 0.005 | 8.457 eV |
| ▸ | S59 | A" | 0.000 | 8.480 eV |
| ▸ | S60 | A' | 0.093 | 8.510 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:55:32
Added 2026-09-10 20:14:42
Legacy ID None
System
Full Name 7-Fluorobenzo[a]pyrene
Short Name 7-fluorobenzo(a)pyrene
PubChem CID 51336
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
7-fluorobenzo[pqr]tetraphene
BENZO(a)PYRENE, 7-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 |
|---|---|---|---|---|---|---|---|
| 1398 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix