TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.018 | 3.822 eV |
| ▸ | S2 | A' | 0.296 | 4.080 eV |
| ▸ | S3 | A' | 0.021 | 4.516 eV |
| ▸ | S4 | A' | 0.313 | 5.016 eV |
| ▸ | S5 | A' | 0.077 | 5.522 eV |
| ▸ | S6 | A' | 0.075 | 5.532 eV |
| ▸ | S7 | A' | 0.445 | 5.936 eV |
| ▸ | S8 | A' | 0.521 | 6.057 eV |
| ▸ | S9 | A" | 0.000 | 6.322 eV |
| ▸ | S10 | A' | 0.142 | 6.429 eV |
| ▸ | S11 | A" | 0.000 | 6.499 eV |
| ▸ | S12 | A' | 0.631 | 6.528 eV |
| ▸ | S13 | A" | 0.000 | 6.625 eV |
| ▸ | S14 | A' | 0.037 | 6.688 eV |
| ▸ | S15 | A' | 0.215 | 6.775 eV |
| ▸ | S16 | A' | 0.183 | 6.822 eV |
| ▸ | S17 | A" | 0.000 | 6.922 eV |
| ▸ | S18 | A" | 0.000 | 7.164 eV |
| ▸ | S19 | A' | 0.503 | 7.194 eV |
| ▸ | S20 | A' | 0.083 | 7.337 eV |
| ▸ | S21 | A' | 0.243 | 7.364 eV |
| ▸ | S22 | A" | 0.002 | 7.378 eV |
| ▸ | S23 | A" | 0.000 | 7.388 eV |
| ▸ | S24 | A" | 0.001 | 7.429 eV |
| ▸ | S25 | A' | 0.168 | 7.558 eV |
| ▸ | S26 | A" | 0.004 | 7.563 eV |
| ▸ | S27 | A" | 0.000 | 7.629 eV |
| ▸ | S28 | A' | 0.457 | 7.694 eV |
| ▸ | S29 | A" | 0.000 | 7.702 eV |
| ▸ | S30 | A" | 0.001 | 7.717 eV |
| ▸ | S31 | A' | 0.104 | 7.744 eV |
| ▸ | S32 | A" | 0.002 | 7.759 eV |
| ▸ | S33 | A' | 0.331 | 7.855 eV |
| ▸ | S34 | A" | 0.000 | 7.889 eV |
| ▸ | S35 | A' | 0.146 | 7.947 eV |
| ▸ | S36 | A" | 0.000 | 8.011 eV |
| ▸ | S37 | A" | 0.000 | 8.033 eV |
| ▸ | S38 | A" | 0.000 | 8.061 eV |
| ▸ | S39 | A" | 0.001 | 8.089 eV |
| ▸ | S40 | A' | 0.103 | 8.121 eV |
| ▸ | S41 | A" | 0.004 | 8.260 eV |
| ▸ | S42 | A" | 0.001 | 8.315 eV |
| ▸ | S43 | A" | 0.000 | 8.324 eV |
| ▸ | S44 | A' | 0.004 | 8.332 eV |
| ▸ | S45 | A" | 0.000 | 8.356 eV |
| ▸ | S46 | A" | 0.000 | 8.384 eV |
| ▸ | S47 | A' | 0.068 | 8.420 eV |
| ▸ | S48 | A" | 0.005 | 8.432 eV |
| ▸ | S49 | A" | 0.000 | 8.477 eV |
| ▸ | S50 | A" | 0.000 | 8.524 eV |
| ▸ | S51 | A' | 0.003 | 8.548 eV |
| ▸ | S52 | A' | 0.001 | 8.616 eV |
| ▸ | S53 | A" | 0.001 | 8.670 eV |
| ▸ | S54 | A' | 0.042 | 8.674 eV |
| ▸ | S55 | A" | 0.008 | 8.751 eV |
| ▸ | S56 | A" | 0.000 | 8.768 eV |
| ▸ | S57 | A' | 0.066 | 8.778 eV |
| ▸ | S58 | A" | 0.004 | 8.809 eV |
| ▸ | S59 | A" | 0.000 | 8.887 eV |
| ▸ | S60 | A" | 0.000 | 8.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29249.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:44:15
Added 2026-09-10 19:54:28
Legacy ID None
System
Full Name 3-Chlorofluoranthene
Short Name 3-chlorofluoranthene
PubChem CID 33226
Formula C16H9Cl
Mass 236.7 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 3-chloro-
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 |
|---|---|---|---|---|---|---|---|
| 1293 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix