TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.031 | 3.415 eV |
| ▸ | S2 | A' | 0.244 | 3.921 eV |
| ▸ | S3 | A' | 0.027 | 4.500 eV |
| ▸ | S4 | A' | 0.456 | 4.558 eV |
| ▸ | S5 | A' | 0.035 | 4.940 eV |
| ▸ | S6 | A' | 0.168 | 5.195 eV |
| ▸ | S7 | A' | 0.047 | 5.355 eV |
| ▸ | S8 | A' | 0.016 | 5.581 eV |
| ▸ | S9 | A' | 0.329 | 5.721 eV |
| ▸ | S10 | A' | 0.369 | 5.899 eV |
| ▸ | S11 | A' | 0.488 | 6.067 eV |
| ▸ | S12 | A' | 0.131 | 6.189 eV |
| ▸ | S13 | A" | 0.000 | 6.330 eV |
| ▸ | S14 | A' | 0.350 | 6.431 eV |
| ▸ | S15 | A" | 0.000 | 6.562 eV |
| ▸ | S16 | A' | 0.499 | 6.590 eV |
| ▸ | S17 | A' | 0.107 | 6.658 eV |
| ▸ | S18 | A' | 0.248 | 6.730 eV |
| ▸ | S19 | A' | 0.062 | 6.782 eV |
| ▸ | S20 | A' | 0.341 | 6.925 eV |
| ▸ | S21 | A" | 0.000 | 7.005 eV |
| ▸ | S22 | A" | 0.000 | 7.012 eV |
| ▸ | S23 | A' | 0.322 | 7.062 eV |
| ▸ | S24 | A" | 0.000 | 7.118 eV |
| ▸ | S25 | A" | 0.000 | 7.144 eV |
| ▸ | S26 | A' | 0.288 | 7.146 eV |
| ▸ | S27 | A' | 0.097 | 7.245 eV |
| ▸ | S28 | A" | 0.000 | 7.272 eV |
| ▸ | S29 | A' | 0.280 | 7.461 eV |
| ▸ | S30 | A" | 0.000 | 7.469 eV |
| ▸ | S31 | A" | 0.001 | 7.513 eV |
| ▸ | S32 | A' | 0.179 | 7.528 eV |
| ▸ | S33 | A' | 0.251 | 7.581 eV |
| ▸ | S34 | A" | 0.003 | 7.614 eV |
| ▸ | S35 | A' | 0.024 | 7.667 eV |
| ▸ | S36 | A" | 0.001 | 7.697 eV |
| ▸ | S37 | A" | 0.000 | 7.742 eV |
| ▸ | S38 | A' | 0.401 | 7.749 eV |
| ▸ | S39 | A" | 0.004 | 7.766 eV |
| ▸ | S40 | A" | 0.001 | 7.811 eV |
| ▸ | S41 | A" | 0.000 | 7.842 eV |
| ▸ | S42 | A' | 0.093 | 7.865 eV |
| ▸ | S43 | A" | 0.002 | 7.891 eV |
| ▸ | S44 | A' | 0.021 | 7.934 eV |
| ▸ | S45 | A" | 0.003 | 7.985 eV |
| ▸ | S46 | A" | 0.012 | 8.036 eV |
| ▸ | S47 | A' | 0.302 | 8.058 eV |
| ▸ | S48 | A' | 0.040 | 8.097 eV |
| ▸ | S49 | A" | 0.001 | 8.124 eV |
| ▸ | S50 | A" | 0.000 | 8.153 eV |
| ▸ | S51 | A" | 0.000 | 8.169 eV |
| ▸ | S52 | A' | 0.091 | 8.218 eV |
| ▸ | S53 | A" | 0.000 | 8.259 eV |
| ▸ | S54 | A" | 0.003 | 8.289 eV |
| ▸ | S55 | A" | 0.000 | 8.320 eV |
| ▸ | S56 | A" | 0.001 | 8.350 eV |
| ▸ | S57 | A' | 0.062 | 8.410 eV |
| ▸ | S58 | A" | 0.000 | 8.417 eV |
| ▸ | S59 | A" | 0.001 | 8.447 eV |
| ▸ | S60 | A" | 0.000 | 8.460 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 14:34:49
Added 2026-09-10 20:03:40
Legacy ID None
System
Full Name 4-Fluorobenzo[j]fluoranthene
Short Name 4-fluorobenzo(j)fluoranthene
PubChem CID 125365
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
15-fluoropentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
4F-B(j)F
Benzo(j)fluoranthene, 4-fluoro-
Benzo[j]fluoranthene, 4-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 |
|---|---|---|---|---|---|---|---|
| 1345 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix