TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 3.670 eV |
| ▸ | S2 | A' | 0.085 | 4.132 eV |
| ▸ | S3 | A' | 0.119 | 4.156 eV |
| ▸ | S4 | A' | 0.008 | 4.741 eV |
| ▸ | S5 | A' | 0.365 | 4.948 eV |
| ▸ | S6 | A' | 0.128 | 5.239 eV |
| ▸ | S7 | A' | 0.057 | 5.463 eV |
| ▸ | S8 | A' | 0.519 | 5.629 eV |
| ▸ | S9 | A' | 0.265 | 5.938 eV |
| ▸ | S10 | A' | 0.478 | 6.197 eV |
| ▸ | S11 | A" | 0.000 | 6.280 eV |
| ▸ | S12 | A' | 0.540 | 6.382 eV |
| ▸ | S13 | A' | 0.302 | 6.439 eV |
| ▸ | S14 | A" | 0.000 | 6.498 eV |
| ▸ | S15 | A" | 0.000 | 6.596 eV |
| ▸ | S16 | A' | 0.183 | 6.630 eV |
| ▸ | S17 | A' | 0.081 | 6.678 eV |
| ▸ | S18 | A" | 0.000 | 6.790 eV |
| ▸ | S19 | A' | 0.113 | 6.794 eV |
| ▸ | S20 | A' | 0.141 | 6.818 eV |
| ▸ | S21 | A' | 0.005 | 6.974 eV |
| ▸ | S22 | A" | 0.000 | 7.025 eV |
| ▸ | S23 | A' | 0.739 | 7.149 eV |
| ▸ | S24 | A" | 0.000 | 7.194 eV |
| ▸ | S25 | A' | 0.480 | 7.268 eV |
| ▸ | S26 | A' | 0.073 | 7.291 eV |
| ▸ | S27 | A" | 0.001 | 7.313 eV |
| ▸ | S28 | A" | 0.001 | 7.416 eV |
| ▸ | S29 | A" | 0.001 | 7.440 eV |
| ▸ | S30 | A' | 0.463 | 7.473 eV |
| ▸ | S31 | A" | 0.000 | 7.474 eV |
| ▸ | S32 | A" | 0.001 | 7.581 eV |
| ▸ | S33 | A' | 0.083 | 7.638 eV |
| ▸ | S34 | A" | 0.000 | 7.694 eV |
| ▸ | S35 | A" | 0.001 | 7.700 eV |
| ▸ | S36 | A" | 0.010 | 7.729 eV |
| ▸ | S37 | A' | 0.404 | 7.736 eV |
| ▸ | S38 | A" | 0.001 | 7.908 eV |
| ▸ | S39 | A" | 0.001 | 7.922 eV |
| ▸ | S40 | A' | 0.087 | 7.930 eV |
| ▸ | S41 | A" | 0.000 | 7.936 eV |
| ▸ | S42 | A' | 0.161 | 8.005 eV |
| ▸ | S43 | A" | 0.000 | 8.083 eV |
| ▸ | S44 | A" | 0.000 | 8.097 eV |
| ▸ | S45 | A' | 0.001 | 8.164 eV |
| ▸ | S46 | A" | 0.001 | 8.193 eV |
| ▸ | S47 | A" | 0.000 | 8.232 eV |
| ▸ | S48 | A' | 0.015 | 8.237 eV |
| ▸ | S49 | A" | 0.001 | 8.268 eV |
| ▸ | S50 | A" | 0.001 | 8.331 eV |
| ▸ | S51 | A' | 0.021 | 8.347 eV |
| ▸ | S52 | A" | 0.000 | 8.361 eV |
| ▸ | S53 | A' | 0.064 | 8.380 eV |
| ▸ | S54 | A" | 0.000 | 8.382 eV |
| ▸ | S55 | A" | 0.002 | 8.406 eV |
| ▸ | S56 | A" | 0.000 | 8.415 eV |
| ▸ | S57 | A" | 0.004 | 8.471 eV |
| ▸ | S58 | A' | 0.051 | 8.480 eV |
| ▸ | S59 | A" | 0.000 | 8.509 eV |
| ▸ | S60 | A' | 0.108 | 8.522 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31323.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:18:51
Added 2026-09-10 19:54:08
Legacy ID None
System
Full Name 3-Chlorobenzo[ghi]fluoranthene
Short Name 3-chlorobenzo[ghi]fluoranthene
PubChem CID 14938398
Formula C18H9Cl
Mass 260.7 u
Point Group Cs
Orientation xy
Aliases 6-chloropentacyclo[8.8.0.0^{2,7}.0^{3,17}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1290 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix