TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.894 eV |
| ▸ | S2 | — | 0.231 | 4.132 eV |
| ▸ | S3 | — | 0.042 | 4.576 eV |
| ▸ | S4 | — | 0.325 | 4.979 eV |
| ▸ | S5 | — | 0.002 | 5.300 eV |
| ▸ | S6 | — | 0.227 | 5.612 eV |
| ▸ | S7 | — | 0.263 | 5.904 eV |
| ▸ | S8 | — | 0.566 | 6.122 eV |
| ▸ | S9 | — | 0.105 | 6.360 eV |
| ▸ | S10 | — | 0.090 | 6.412 eV |
| ▸ | S11 | — | 0.001 | 6.468 eV |
| ▸ | S12 | — | 0.117 | 6.474 eV |
| ▸ | S13 | — | 0.169 | 6.546 eV |
| ▸ | S14 | — | 0.363 | 6.611 eV |
| ▸ | S15 | — | 0.005 | 6.686 eV |
| ▸ | S16 | — | 0.033 | 6.779 eV |
| ▸ | S17 | — | 0.042 | 6.799 eV |
| ▸ | S18 | — | 0.071 | 6.944 eV |
| ▸ | S19 | — | 0.039 | 7.018 eV |
| ▸ | S20 | — | 0.271 | 7.092 eV |
| ▸ | S21 | — | 0.006 | 7.263 eV |
| ▸ | S22 | — | 0.272 | 7.311 eV |
| ▸ | S23 | — | 0.030 | 7.333 eV |
| ▸ | S24 | — | 0.214 | 7.367 eV |
| ▸ | S25 | — | 0.413 | 7.406 eV |
| ▸ | S26 | — | 0.053 | 7.451 eV |
| ▸ | S27 | — | 0.259 | 7.495 eV |
| ▸ | S28 | — | 0.041 | 7.537 eV |
| ▸ | S29 | — | 0.014 | 7.578 eV |
| ▸ | S30 | — | 0.010 | 7.584 eV |
| ▸ | S31 | — | 0.087 | 7.695 eV |
| ▸ | S32 | — | 0.207 | 7.710 eV |
| ▸ | S33 | — | 0.316 | 7.731 eV |
| ▸ | S34 | — | 0.151 | 7.746 eV |
| ▸ | S35 | — | 0.018 | 7.777 eV |
| ▸ | S36 | — | 0.134 | 7.860 eV |
| ▸ | S37 | — | 0.070 | 7.921 eV |
| ▸ | S38 | — | 0.031 | 7.953 eV |
| ▸ | S39 | — | 0.020 | 7.967 eV |
| ▸ | S40 | — | 0.015 | 7.987 eV |
| ▸ | S41 | — | 0.004 | 8.088 eV |
| ▸ | S42 | — | 0.003 | 8.179 eV |
| ▸ | S43 | — | 0.002 | 8.195 eV |
| ▸ | S44 | — | 0.005 | 8.234 eV |
| ▸ | S45 | — | 0.002 | 8.256 eV |
| ▸ | S46 | — | 0.013 | 8.294 eV |
| ▸ | S47 | — | 0.004 | 8.327 eV |
| ▸ | S48 | — | 0.003 | 8.349 eV |
| ▸ | S49 | — | 0.003 | 8.388 eV |
| ▸ | S50 | — | 0.019 | 8.393 eV |
| ▸ | S51 | — | 0.003 | 8.413 eV |
| ▸ | S52 | — | 0.002 | 8.437 eV |
| ▸ | S53 | — | 0.013 | 8.541 eV |
| ▸ | S54 | — | 0.013 | 8.569 eV |
| ▸ | S55 | — | 0.007 | 8.586 eV |
| ▸ | S56 | — | 0.001 | 8.611 eV |
| ▸ | S57 | — | 0.005 | 8.637 eV |
| ▸ | S58 | — | 0.002 | 8.643 eV |
| ▸ | S59 | — | 0.022 | 8.691 eV |
| ▸ | S60 | — | 0.022 | 8.698 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30319.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:07:57
Added 2026-09-10 20:14:10
Legacy ID None
System
Full Name 7-(Chloromethyl)fluoranthene
Short Name 7-chloromethylfluoranthene
PubChem CID 152289
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 7-(chloromethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1395 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix