TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.007 | 3.781 eV |
| ▸ | S2 | — | 0.356 | 4.046 eV |
| ▸ | S3 | — | 0.044 | 4.479 eV |
| ▸ | S4 | — | 0.366 | 5.001 eV |
| ▸ | S5 | — | 0.067 | 5.420 eV |
| ▸ | S6 | — | 0.002 | 5.504 eV |
| ▸ | S7 | — | 0.009 | 5.527 eV |
| ▸ | S8 | — | 0.176 | 5.552 eV |
| ▸ | S9 | — | 0.361 | 5.900 eV |
| ▸ | S10 | — | 0.514 | 6.036 eV |
| ▸ | S11 | — | 0.021 | 6.231 eV |
| ▸ | S12 | — | 0.004 | 6.415 eV |
| ▸ | S13 | — | 0.218 | 6.451 eV |
| ▸ | S14 | — | 0.304 | 6.483 eV |
| ▸ | S15 | — | 0.079 | 6.518 eV |
| ▸ | S16 | — | 0.013 | 6.553 eV |
| ▸ | S17 | — | 0.362 | 6.677 eV |
| ▸ | S18 | — | 0.086 | 6.735 eV |
| ▸ | S19 | — | 0.089 | 6.766 eV |
| ▸ | S20 | — | 0.199 | 6.855 eV |
| ▸ | S21 | — | 0.003 | 7.125 eV |
| ▸ | S22 | — | 0.268 | 7.159 eV |
| ▸ | S23 | — | 0.082 | 7.246 eV |
| ▸ | S24 | — | 0.106 | 7.259 eV |
| ▸ | S25 | — | 0.068 | 7.274 eV |
| ▸ | S26 | — | 0.101 | 7.325 eV |
| ▸ | S27 | — | 0.005 | 7.368 eV |
| ▸ | S28 | — | 0.088 | 7.390 eV |
| ▸ | S29 | — | 0.041 | 7.453 eV |
| ▸ | S30 | — | 0.022 | 7.483 eV |
| ▸ | S31 | — | 0.075 | 7.511 eV |
| ▸ | S32 | — | 0.013 | 7.527 eV |
| ▸ | S33 | — | 0.181 | 7.555 eV |
| ▸ | S34 | — | 0.002 | 7.694 eV |
| ▸ | S35 | — | 0.003 | 7.701 eV |
| ▸ | S36 | — | 0.037 | 7.744 eV |
| ▸ | S37 | — | 0.239 | 7.768 eV |
| ▸ | S38 | — | 0.269 | 7.815 eV |
| ▸ | S39 | — | 0.052 | 7.865 eV |
| ▸ | S40 | — | 0.046 | 7.977 eV |
| ▸ | S41 | — | 0.055 | 8.030 eV |
| ▸ | S42 | — | 0.066 | 8.067 eV |
| ▸ | S43 | — | 0.063 | 8.072 eV |
| ▸ | S44 | — | 0.003 | 8.111 eV |
| ▸ | S45 | — | 0.028 | 8.130 eV |
| ▸ | S46 | — | 0.011 | 8.160 eV |
| ▸ | S47 | — | 0.023 | 8.167 eV |
| ▸ | S48 | — | 0.011 | 8.217 eV |
| ▸ | S49 | — | 0.008 | 8.251 eV |
| ▸ | S50 | — | 0.012 | 8.286 eV |
| ▸ | S51 | — | 0.022 | 8.292 eV |
| ▸ | S52 | — | 0.028 | 8.314 eV |
| ▸ | S53 | — | 0.010 | 8.342 eV |
| ▸ | S54 | — | 0.063 | 8.378 eV |
| ▸ | S55 | — | 0.000 | 8.411 eV |
| ▸ | S56 | — | 0.089 | 8.460 eV |
| ▸ | S57 | — | 0.005 | 8.502 eV |
| ▸ | S58 | — | 0.029 | 8.563 eV |
| ▸ | S59 | — | 0.047 | 8.585 eV |
| ▸ | S60 | — | 0.011 | 8.617 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87845.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:48:36
Added 2026-09-10 19:52:46
Legacy ID None
System
Full Name 3-(Bromomethyl)fluoranthene
Short Name 3-(bromomethyl)fluoranthene
PubChem CID 154459
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 3-(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 |
|---|---|---|---|---|---|---|---|
| 1281 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix