TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 3.884 eV |
| ▸ | S2 | — | 0.265 | 4.125 eV |
| ▸ | S3 | — | 0.040 | 4.565 eV |
| ▸ | S4 | — | 0.414 | 5.008 eV |
| ▸ | S5 | — | 0.052 | 5.389 eV |
| ▸ | S6 | — | 0.235 | 5.625 eV |
| ▸ | S7 | — | 0.398 | 5.968 eV |
| ▸ | S8 | — | 0.558 | 6.124 eV |
| ▸ | S9 | — | 0.450 | 6.380 eV |
| ▸ | S10 | — | 0.141 | 6.460 eV |
| ▸ | S11 | — | 0.031 | 6.484 eV |
| ▸ | S12 | — | 0.006 | 6.495 eV |
| ▸ | S13 | — | 0.132 | 6.573 eV |
| ▸ | S14 | — | 0.262 | 6.595 eV |
| ▸ | S15 | — | 0.100 | 6.626 eV |
| ▸ | S16 | — | 0.023 | 6.731 eV |
| ▸ | S17 | — | 0.012 | 6.746 eV |
| ▸ | S18 | — | 0.583 | 7.120 eV |
| ▸ | S19 | — | 0.037 | 7.126 eV |
| ▸ | S20 | — | 0.002 | 7.258 eV |
| ▸ | S21 | — | 0.003 | 7.270 eV |
| ▸ | S22 | — | 0.010 | 7.324 eV |
| ▸ | S23 | — | 0.018 | 7.341 eV |
| ▸ | S24 | — | 0.003 | 7.386 eV |
| ▸ | S25 | — | 0.035 | 7.454 eV |
| ▸ | S26 | — | 0.053 | 7.465 eV |
| ▸ | S27 | — | 0.271 | 7.521 eV |
| ▸ | S28 | — | 0.004 | 7.555 eV |
| ▸ | S29 | — | 0.009 | 7.575 eV |
| ▸ | S30 | — | 0.350 | 7.629 eV |
| ▸ | S31 | — | 0.159 | 7.671 eV |
| ▸ | S32 | — | 0.034 | 7.699 eV |
| ▸ | S33 | — | 0.083 | 7.752 eV |
| ▸ | S34 | — | 0.026 | 7.792 eV |
| ▸ | S35 | — | 0.044 | 7.836 eV |
| ▸ | S36 | — | 0.234 | 7.896 eV |
| ▸ | S37 | — | 0.094 | 7.914 eV |
| ▸ | S38 | — | 0.051 | 7.927 eV |
| ▸ | S39 | — | 0.019 | 7.963 eV |
| ▸ | S40 | — | 0.017 | 8.009 eV |
| ▸ | S41 | — | 0.028 | 8.071 eV |
| ▸ | S42 | — | 0.008 | 8.112 eV |
| ▸ | S43 | — | 0.009 | 8.153 eV |
| ▸ | S44 | — | 0.016 | 8.188 eV |
| ▸ | S45 | — | 0.008 | 8.231 eV |
| ▸ | S46 | — | 0.025 | 8.242 eV |
| ▸ | S47 | — | 0.009 | 8.285 eV |
| ▸ | S48 | — | 0.001 | 8.297 eV |
| ▸ | S49 | — | 0.002 | 8.335 eV |
| ▸ | S50 | — | 0.055 | 8.389 eV |
| ▸ | S51 | — | 0.000 | 8.414 eV |
| ▸ | S52 | — | 0.002 | 8.445 eV |
| ▸ | S53 | — | 0.003 | 8.452 eV |
| ▸ | S54 | — | 0.002 | 8.502 eV |
| ▸ | S55 | — | 0.006 | 8.583 eV |
| ▸ | S56 | — | 0.008 | 8.646 eV |
| ▸ | S57 | — | 0.001 | 8.677 eV |
| ▸ | S58 | — | 0.000 | 8.716 eV |
| ▸ | S59 | — | 0.001 | 8.758 eV |
| ▸ | S60 | — | 0.008 | 8.779 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30319.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:15:20
Added 2026-09-10 20:18:48
Legacy ID None
System
Full Name 8-(Chloromethyl)fluoranthene
Short Name 8-chloromethylfluoranthene
PubChem CID 152290
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 8-(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 |
|---|---|---|---|---|---|---|---|
| 1417 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix