TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.790 eV |
| ▸ | S2 | — | 0.220 | 4.060 eV |
| ▸ | S3 | — | 0.057 | 4.442 eV |
| ▸ | S4 | — | 0.198 | 4.994 eV |
| ▸ | S5 | — | 0.245 | 5.391 eV |
| ▸ | S6 | — | 0.167 | 5.416 eV |
| ▸ | S7 | — | 0.005 | 5.538 eV |
| ▸ | S8 | — | 0.010 | 5.551 eV |
| ▸ | S9 | — | 0.447 | 5.851 eV |
| ▸ | S10 | — | 0.511 | 5.997 eV |
| ▸ | S11 | — | 0.477 | 6.243 eV |
| ▸ | S12 | — | 0.005 | 6.444 eV |
| ▸ | S13 | — | 0.022 | 6.471 eV |
| ▸ | S14 | — | 0.034 | 6.613 eV |
| ▸ | S15 | — | 0.133 | 6.623 eV |
| ▸ | S16 | — | 0.028 | 6.648 eV |
| ▸ | S17 | — | 0.015 | 6.670 eV |
| ▸ | S18 | — | 0.012 | 6.755 eV |
| ▸ | S19 | — | 0.507 | 6.805 eV |
| ▸ | S20 | — | 0.010 | 6.828 eV |
| ▸ | S21 | — | 0.006 | 7.049 eV |
| ▸ | S22 | — | 0.004 | 7.095 eV |
| ▸ | S23 | — | 0.314 | 7.145 eV |
| ▸ | S24 | — | 0.027 | 7.227 eV |
| ▸ | S25 | — | 0.040 | 7.251 eV |
| ▸ | S26 | — | 0.150 | 7.266 eV |
| ▸ | S27 | — | 0.008 | 7.296 eV |
| ▸ | S28 | — | 0.032 | 7.459 eV |
| ▸ | S29 | — | 0.025 | 7.483 eV |
| ▸ | S30 | — | 0.045 | 7.526 eV |
| ▸ | S31 | — | 0.439 | 7.541 eV |
| ▸ | S32 | — | 0.093 | 7.603 eV |
| ▸ | S33 | — | 0.014 | 7.620 eV |
| ▸ | S34 | — | 0.029 | 7.636 eV |
| ▸ | S35 | — | 0.071 | 7.668 eV |
| ▸ | S36 | — | 0.320 | 7.683 eV |
| ▸ | S37 | — | 0.301 | 7.792 eV |
| ▸ | S38 | — | 0.042 | 7.856 eV |
| ▸ | S39 | — | 0.092 | 7.871 eV |
| ▸ | S40 | — | 0.023 | 7.903 eV |
| ▸ | S41 | — | 0.020 | 7.919 eV |
| ▸ | S42 | — | 0.010 | 7.930 eV |
| ▸ | S43 | — | 0.006 | 8.002 eV |
| ▸ | S44 | — | 0.036 | 8.032 eV |
| ▸ | S45 | — | 0.037 | 8.065 eV |
| ▸ | S46 | — | 0.024 | 8.130 eV |
| ▸ | S47 | — | 0.001 | 8.163 eV |
| ▸ | S48 | — | 0.003 | 8.200 eV |
| ▸ | S49 | — | 0.005 | 8.213 eV |
| ▸ | S50 | — | 0.001 | 8.268 eV |
| ▸ | S51 | — | 0.073 | 8.308 eV |
| ▸ | S52 | — | 0.030 | 8.332 eV |
| ▸ | S53 | — | 0.008 | 8.367 eV |
| ▸ | S54 | — | 0.004 | 8.390 eV |
| ▸ | S55 | — | 0.017 | 8.440 eV |
| ▸ | S56 | — | 0.024 | 8.468 eV |
| ▸ | S57 | — | 0.011 | 8.482 eV |
| ▸ | S58 | — | 0.025 | 8.516 eV |
| ▸ | S59 | — | 0.025 | 8.549 eV |
| ▸ | S60 | — | 0.053 | 8.554 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87845.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:45:27
Added 2026-09-10 19:21:58
Legacy ID None
System
Full Name 1-(Bromomethyl)fluoranthene
Short Name 1-bromomethylfluoranthene
PubChem CID 154463
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 1-(bromomethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1118 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix