TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.003 | 3.888 eV |
| ▸ | S2 | — | 0.218 | 4.174 eV |
| ▸ | S3 | — | 0.024 | 4.509 eV |
| ▸ | S4 | — | 0.287 | 5.072 eV |
| ▸ | S5 | — | 0.174 | 5.490 eV |
| ▸ | S6 | — | 0.086 | 5.554 eV |
| ▸ | S7 | — | 0.984 | 5.994 eV |
| ▸ | S8 | — | 0.354 | 6.017 eV |
| ▸ | S9 | — | 0.498 | 6.267 eV |
| ▸ | S10 | — | 0.003 | 6.435 eV |
| ▸ | S11 | — | 0.010 | 6.499 eV |
| ▸ | S12 | — | 0.014 | 6.588 eV |
| ▸ | S13 | — | 0.071 | 6.691 eV |
| ▸ | S14 | — | 0.018 | 6.723 eV |
| ▸ | S15 | — | 0.013 | 6.744 eV |
| ▸ | S16 | — | 0.300 | 6.764 eV |
| ▸ | S17 | — | 0.036 | 6.789 eV |
| ▸ | S18 | — | 0.132 | 7.045 eV |
| ▸ | S19 | — | 0.063 | 7.087 eV |
| ▸ | S20 | — | 0.039 | 7.134 eV |
| ▸ | S21 | — | 0.426 | 7.169 eV |
| ▸ | S22 | — | 0.010 | 7.271 eV |
| ▸ | S23 | — | 0.168 | 7.334 eV |
| ▸ | S24 | — | 0.032 | 7.354 eV |
| ▸ | S25 | — | 0.151 | 7.427 eV |
| ▸ | S26 | — | 0.039 | 7.453 eV |
| ▸ | S27 | — | 0.367 | 7.532 eV |
| ▸ | S28 | — | 0.007 | 7.549 eV |
| ▸ | S29 | — | 0.069 | 7.563 eV |
| ▸ | S30 | — | 0.060 | 7.581 eV |
| ▸ | S31 | — | 0.176 | 7.638 eV |
| ▸ | S32 | — | 0.005 | 7.681 eV |
| ▸ | S33 | — | 0.012 | 7.717 eV |
| ▸ | S34 | — | 0.181 | 7.823 eV |
| ▸ | S35 | — | 0.053 | 7.873 eV |
| ▸ | S36 | — | 0.006 | 7.899 eV |
| ▸ | S37 | — | 0.026 | 7.939 eV |
| ▸ | S38 | — | 0.039 | 7.960 eV |
| ▸ | S39 | — | 0.074 | 8.002 eV |
| ▸ | S40 | — | 0.044 | 8.035 eV |
| ▸ | S41 | — | 0.014 | 8.094 eV |
| ▸ | S42 | — | 0.011 | 8.147 eV |
| ▸ | S43 | — | 0.001 | 8.153 eV |
| ▸ | S44 | — | 0.001 | 8.216 eV |
| ▸ | S45 | — | 0.003 | 8.240 eV |
| ▸ | S46 | — | 0.003 | 8.252 eV |
| ▸ | S47 | — | 0.008 | 8.322 eV |
| ▸ | S48 | — | 0.013 | 8.334 eV |
| ▸ | S49 | — | 0.023 | 8.372 eV |
| ▸ | S50 | — | 0.004 | 8.405 eV |
| ▸ | S51 | — | 0.005 | 8.452 eV |
| ▸ | S52 | — | 0.038 | 8.462 eV |
| ▸ | S53 | — | 0.006 | 8.503 eV |
| ▸ | S54 | — | 0.062 | 8.530 eV |
| ▸ | S55 | — | 0.020 | 8.542 eV |
| ▸ | S56 | — | 0.008 | 8.636 eV |
| ▸ | S57 | — | 0.008 | 8.660 eV |
| ▸ | S58 | — | 0.009 | 8.686 eV |
| ▸ | S59 | — | 0.007 | 8.703 eV |
| ▸ | S60 | — | 0.007 | 8.721 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 12:04:54
Added 2026-09-10 19:37:49
Legacy ID None
System
Full Name 2-(Chloromethyl)fluoranthene
Short Name 2-(chloromethyl)fluoranthene
PubChem CID 152288
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 2-(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 |
|---|---|---|---|---|---|---|---|
| 1198 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix