TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.806 eV |
| ▸ | S2 | — | 0.227 | 4.087 eV |
| ▸ | S3 | — | 0.048 | 4.486 eV |
| ▸ | S4 | — | 0.218 | 5.040 eV |
| ▸ | S5 | — | 0.174 | 5.498 eV |
| ▸ | S6 | — | 0.130 | 5.507 eV |
| ▸ | S7 | — | 0.386 | 5.911 eV |
| ▸ | S8 | — | 0.572 | 6.002 eV |
| ▸ | S9 | — | 0.096 | 6.155 eV |
| ▸ | S10 | — | 0.018 | 6.282 eV |
| ▸ | S11 | — | 0.577 | 6.386 eV |
| ▸ | S12 | — | 0.002 | 6.471 eV |
| ▸ | S13 | — | 0.004 | 6.677 eV |
| ▸ | S14 | — | 0.103 | 6.683 eV |
| ▸ | S15 | — | 0.013 | 6.722 eV |
| ▸ | S16 | — | 0.002 | 6.734 eV |
| ▸ | S17 | — | 0.399 | 6.824 eV |
| ▸ | S18 | — | 0.023 | 7.088 eV |
| ▸ | S19 | — | 0.030 | 7.133 eV |
| ▸ | S20 | — | 0.290 | 7.223 eV |
| ▸ | S21 | — | 0.268 | 7.249 eV |
| ▸ | S22 | — | 0.003 | 7.268 eV |
| ▸ | S23 | — | 0.002 | 7.291 eV |
| ▸ | S24 | — | 0.022 | 7.385 eV |
| ▸ | S25 | — | 0.007 | 7.447 eV |
| ▸ | S26 | — | 0.017 | 7.459 eV |
| ▸ | S27 | — | 0.061 | 7.518 eV |
| ▸ | S28 | — | 0.012 | 7.534 eV |
| ▸ | S29 | — | 0.361 | 7.545 eV |
| ▸ | S30 | — | 0.149 | 7.602 eV |
| ▸ | S31 | — | 0.059 | 7.647 eV |
| ▸ | S32 | — | 0.161 | 7.665 eV |
| ▸ | S33 | — | 0.406 | 7.744 eV |
| ▸ | S34 | — | 0.038 | 7.796 eV |
| ▸ | S35 | — | 0.104 | 7.849 eV |
| ▸ | S36 | — | 0.075 | 7.871 eV |
| ▸ | S37 | — | 0.022 | 7.914 eV |
| ▸ | S38 | — | 0.015 | 7.952 eV |
| ▸ | S39 | — | 0.028 | 7.959 eV |
| ▸ | S40 | — | 0.022 | 8.068 eV |
| ▸ | S41 | — | 0.048 | 8.080 eV |
| ▸ | S42 | — | 0.006 | 8.121 eV |
| ▸ | S43 | — | 0.023 | 8.170 eV |
| ▸ | S44 | — | 0.003 | 8.200 eV |
| ▸ | S45 | — | 0.004 | 8.239 eV |
| ▸ | S46 | — | 0.001 | 8.284 eV |
| ▸ | S47 | — | 0.002 | 8.299 eV |
| ▸ | S48 | — | 0.031 | 8.343 eV |
| ▸ | S49 | — | 0.016 | 8.364 eV |
| ▸ | S50 | — | 0.003 | 8.379 eV |
| ▸ | S51 | — | 0.022 | 8.390 eV |
| ▸ | S52 | — | 0.009 | 8.443 eV |
| ▸ | S53 | — | 0.012 | 8.458 eV |
| ▸ | S54 | — | 0.032 | 8.519 eV |
| ▸ | S55 | — | 0.026 | 8.543 eV |
| ▸ | S56 | — | 0.024 | 8.569 eV |
| ▸ | S57 | — | 0.001 | 8.592 eV |
| ▸ | S58 | — | 0.009 | 8.613 eV |
| ▸ | S59 | — | 0.015 | 8.653 eV |
| ▸ | S60 | — | 0.011 | 8.658 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30319.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:02:27
Added 2026-09-10 19:23:34
Legacy ID None
System
Full Name 1-(Chloromethyl)fluoranthene
Short Name 1-chloromethylfluoranthene
PubChem CID 152291
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 1-(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 |
|---|---|---|---|---|---|---|---|
| 1127 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix