TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.009 | 3.874 eV |
| ▸ | S2 | A' | 0.233 | 4.136 eV |
| ▸ | S3 | A' | 0.058 | 4.477 eV |
| ▸ | S4 | A' | 0.225 | 5.098 eV |
| ▸ | S5 | A' | 0.140 | 5.522 eV |
| ▸ | S6 | A' | 0.074 | 5.596 eV |
| ▸ | S7 | A' | 0.439 | 5.979 eV |
| ▸ | S8 | A' | 0.655 | 6.004 eV |
| ▸ | S9 | A" | 0.000 | 6.331 eV |
| ▸ | S10 | A' | 0.584 | 6.364 eV |
| ▸ | S11 | A' | 0.025 | 6.613 eV |
| ▸ | S12 | A" | 0.000 | 6.625 eV |
| ▸ | S13 | A" | 0.000 | 6.687 eV |
| ▸ | S14 | A' | 0.001 | 6.732 eV |
| ▸ | S15 | A' | 0.043 | 6.772 eV |
| ▸ | S16 | A' | 0.447 | 6.819 eV |
| ▸ | S17 | A" | 0.000 | 6.835 eV |
| ▸ | S18 | A' | 0.142 | 7.093 eV |
| ▸ | S19 | A" | 0.000 | 7.187 eV |
| ▸ | S20 | A" | 0.000 | 7.284 eV |
| ▸ | S21 | A' | 0.151 | 7.288 eV |
| ▸ | S22 | A' | 0.246 | 7.322 eV |
| ▸ | S23 | A" | 0.002 | 7.347 eV |
| ▸ | S24 | A" | 0.001 | 7.473 eV |
| ▸ | S25 | A" | 0.002 | 7.517 eV |
| ▸ | S26 | A' | 0.344 | 7.562 eV |
| ▸ | S27 | A" | 0.000 | 7.606 eV |
| ▸ | S28 | A' | 0.592 | 7.631 eV |
| ▸ | S29 | A" | 0.000 | 7.664 eV |
| ▸ | S30 | A' | 0.595 | 7.772 eV |
| ▸ | S31 | A" | 0.001 | 7.819 eV |
| ▸ | S32 | A" | 0.001 | 7.841 eV |
| ▸ | S33 | A' | 0.005 | 7.878 eV |
| ▸ | S34 | A" | 0.003 | 7.894 eV |
| ▸ | S35 | A" | 0.001 | 7.966 eV |
| ▸ | S36 | A' | 0.007 | 7.996 eV |
| ▸ | S37 | A" | 0.000 | 8.107 eV |
| ▸ | S38 | A" | 0.003 | 8.146 eV |
| ▸ | S39 | A" | 0.000 | 8.184 eV |
| ▸ | S40 | A' | 0.017 | 8.207 eV |
| ▸ | S41 | A" | 0.000 | 8.232 eV |
| ▸ | S42 | A" | 0.002 | 8.259 eV |
| ▸ | S43 | A" | 0.000 | 8.301 eV |
| ▸ | S44 | A' | 0.051 | 8.304 eV |
| ▸ | S45 | A' | 0.012 | 8.316 eV |
| ▸ | S46 | A" | 0.003 | 8.338 eV |
| ▸ | S47 | A" | 0.007 | 8.456 eV |
| ▸ | S48 | A" | 0.000 | 8.499 eV |
| ▸ | S49 | A" | 0.000 | 8.534 eV |
| ▸ | S50 | A" | 0.001 | 8.553 eV |
| ▸ | S51 | A' | 0.100 | 8.567 eV |
| ▸ | S52 | A' | 0.044 | 8.603 eV |
| ▸ | S53 | A" | 0.000 | 8.612 eV |
| ▸ | S54 | A' | 0.030 | 8.699 eV |
| ▸ | S55 | A' | 0.048 | 8.734 eV |
| ▸ | S56 | A" | 0.001 | 8.769 eV |
| ▸ | S57 | A" | 0.002 | 8.790 eV |
| ▸ | S58 | A" | 0.002 | 8.806 eV |
| ▸ | S59 | A" | 0.000 | 8.851 eV |
| ▸ | S60 | A" | 0.000 | 8.864 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29249.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:43:41
Added 2026-09-10 19:23:25
Legacy ID None
System
Full Name 1-Chlorofluoranthene
Short Name 1-chlorofluoranthene
PubChem CID 181788
Formula C16H9Cl
Mass 236.7 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1126 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix