TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.810 eV |
| ▸ | S2 | — | 0.315 | 4.090 eV |
| ▸ | S3 | — | 0.042 | 4.507 eV |
| ▸ | S4 | — | 0.348 | 5.038 eV |
| ▸ | S5 | — | 0.070 | 5.497 eV |
| ▸ | S6 | — | 0.171 | 5.571 eV |
| ▸ | S7 | — | 0.375 | 5.962 eV |
| ▸ | S8 | — | 0.340 | 6.000 eV |
| ▸ | S9 | — | 0.126 | 6.170 eV |
| ▸ | S10 | — | 0.089 | 6.268 eV |
| ▸ | S11 | — | 0.534 | 6.488 eV |
| ▸ | S12 | — | 0.041 | 6.493 eV |
| ▸ | S13 | — | 0.007 | 6.577 eV |
| ▸ | S14 | — | 0.008 | 6.626 eV |
| ▸ | S15 | — | 0.040 | 6.684 eV |
| ▸ | S16 | — | 0.008 | 6.736 eV |
| ▸ | S17 | — | 0.460 | 6.752 eV |
| ▸ | S18 | — | 0.186 | 6.945 eV |
| ▸ | S19 | — | 0.006 | 7.149 eV |
| ▸ | S20 | — | 0.026 | 7.277 eV |
| ▸ | S21 | — | 0.539 | 7.293 eV |
| ▸ | S22 | — | 0.136 | 7.305 eV |
| ▸ | S23 | — | 0.010 | 7.377 eV |
| ▸ | S24 | — | 0.119 | 7.445 eV |
| ▸ | S25 | — | 0.068 | 7.479 eV |
| ▸ | S26 | — | 0.004 | 7.508 eV |
| ▸ | S27 | — | 0.029 | 7.535 eV |
| ▸ | S28 | — | 0.271 | 7.544 eV |
| ▸ | S29 | — | 0.012 | 7.581 eV |
| ▸ | S30 | — | 0.107 | 7.600 eV |
| ▸ | S31 | — | 0.027 | 7.657 eV |
| ▸ | S32 | — | 0.029 | 7.689 eV |
| ▸ | S33 | — | 0.052 | 7.714 eV |
| ▸ | S34 | — | 0.086 | 7.766 eV |
| ▸ | S35 | — | 0.017 | 7.791 eV |
| ▸ | S36 | — | 0.148 | 7.855 eV |
| ▸ | S37 | — | 0.042 | 7.883 eV |
| ▸ | S38 | — | 0.059 | 7.911 eV |
| ▸ | S39 | — | 0.026 | 8.017 eV |
| ▸ | S40 | — | 0.005 | 8.037 eV |
| ▸ | S41 | — | 0.001 | 8.116 eV |
| ▸ | S42 | — | 0.022 | 8.176 eV |
| ▸ | S43 | — | 0.002 | 8.181 eV |
| ▸ | S44 | — | 0.067 | 8.200 eV |
| ▸ | S45 | — | 0.012 | 8.237 eV |
| ▸ | S46 | — | 0.001 | 8.259 eV |
| ▸ | S47 | — | 0.032 | 8.278 eV |
| ▸ | S48 | — | 0.063 | 8.323 eV |
| ▸ | S49 | — | 0.007 | 8.350 eV |
| ▸ | S50 | — | 0.011 | 8.371 eV |
| ▸ | S51 | — | 0.029 | 8.408 eV |
| ▸ | S52 | — | 0.021 | 8.432 eV |
| ▸ | S53 | — | 0.042 | 8.453 eV |
| ▸ | S54 | — | 0.000 | 8.518 eV |
| ▸ | S55 | — | 0.007 | 8.565 eV |
| ▸ | S56 | — | 0.011 | 8.600 eV |
| ▸ | S57 | — | 0.006 | 8.619 eV |
| ▸ | S58 | — | 0.008 | 8.693 eV |
| ▸ | S59 | — | 0.007 | 8.728 eV |
| ▸ | S60 | — | 0.020 | 8.742 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30319.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:08:38
Added 2026-09-10 19:54:37
Legacy ID None
System
Full Name 3-(Chloromethyl)fluoranthene
Short Name 3-chloromethylfluoranthene
PubChem CID 135861
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 3-(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 |
|---|---|---|---|---|---|---|---|
| 1294 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix