TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.892 eV |
| ▸ | S2 | — | 0.226 | 4.110 eV |
| ▸ | S3 | — | 0.043 | 4.574 eV |
| ▸ | S4 | — | 0.337 | 4.901 eV |
| ▸ | S5 | — | 0.018 | 5.159 eV |
| ▸ | S6 | — | 0.246 | 5.540 eV |
| ▸ | S7 | — | 0.010 | 5.710 eV |
| ▸ | S8 | — | 0.005 | 5.722 eV |
| ▸ | S9 | — | 0.186 | 5.865 eV |
| ▸ | S10 | — | 0.422 | 6.089 eV |
| ▸ | S11 | — | 0.135 | 6.258 eV |
| ▸ | S12 | — | 0.155 | 6.295 eV |
| ▸ | S13 | — | 0.011 | 6.362 eV |
| ▸ | S14 | — | 0.131 | 6.463 eV |
| ▸ | S15 | — | 0.136 | 6.483 eV |
| ▸ | S16 | — | 0.189 | 6.511 eV |
| ▸ | S17 | — | 0.009 | 6.614 eV |
| ▸ | S18 | — | 0.157 | 6.628 eV |
| ▸ | S19 | — | 0.019 | 6.772 eV |
| ▸ | S20 | — | 0.113 | 6.819 eV |
| ▸ | S21 | — | 0.569 | 6.968 eV |
| ▸ | S22 | — | 0.064 | 7.230 eV |
| ▸ | S23 | — | 0.111 | 7.258 eV |
| ▸ | S24 | — | 0.724 | 7.285 eV |
| ▸ | S25 | — | 0.021 | 7.301 eV |
| ▸ | S26 | — | 0.122 | 7.314 eV |
| ▸ | S27 | — | 0.048 | 7.351 eV |
| ▸ | S28 | — | 0.025 | 7.460 eV |
| ▸ | S29 | — | 0.020 | 7.503 eV |
| ▸ | S30 | — | 0.007 | 7.526 eV |
| ▸ | S31 | — | 0.072 | 7.578 eV |
| ▸ | S32 | — | 0.012 | 7.585 eV |
| ▸ | S33 | — | 0.027 | 7.650 eV |
| ▸ | S34 | — | 0.015 | 7.671 eV |
| ▸ | S35 | — | 0.079 | 7.680 eV |
| ▸ | S36 | — | 0.513 | 7.719 eV |
| ▸ | S37 | — | 0.068 | 7.745 eV |
| ▸ | S38 | — | 0.016 | 7.800 eV |
| ▸ | S39 | — | 0.266 | 7.867 eV |
| ▸ | S40 | — | 0.029 | 7.922 eV |
| ▸ | S41 | — | 0.012 | 7.942 eV |
| ▸ | S42 | — | 0.012 | 7.959 eV |
| ▸ | S43 | — | 0.017 | 8.000 eV |
| ▸ | S44 | — | 0.005 | 8.096 eV |
| ▸ | S45 | — | 0.009 | 8.131 eV |
| ▸ | S46 | — | 0.001 | 8.174 eV |
| ▸ | S47 | — | 0.020 | 8.174 eV |
| ▸ | S48 | — | 0.009 | 8.196 eV |
| ▸ | S49 | — | 0.006 | 8.214 eV |
| ▸ | S50 | — | 0.011 | 8.242 eV |
| ▸ | S51 | — | 0.013 | 8.279 eV |
| ▸ | S52 | — | 0.002 | 8.305 eV |
| ▸ | S53 | — | 0.008 | 8.333 eV |
| ▸ | S54 | — | 0.001 | 8.359 eV |
| ▸ | S55 | — | 0.002 | 8.402 eV |
| ▸ | S56 | — | 0.003 | 8.450 eV |
| ▸ | S57 | — | 0.009 | 8.521 eV |
| ▸ | S58 | — | 0.001 | 8.551 eV |
| ▸ | S59 | — | 0.013 | 8.596 eV |
| ▸ | S60 | — | 0.008 | 8.609 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87845.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:43:22
Added 2026-09-10 20:13:49
Legacy ID None
System
Full Name 7-(Bromomethyl)fluoranthene
Short Name 7-bromomethylfluoranthene
PubChem CID 153820
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
Aliases FLUORANTHENE, 7-(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 |
|---|---|---|---|---|---|---|---|
| 1393 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix