TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.023 | 3.863 eV |
| ▸ | S2 | — | 0.272 | 4.106 eV |
| ▸ | S3 | — | 0.042 | 4.558 eV |
| ▸ | S4 | — | 0.488 | 4.960 eV |
| ▸ | S5 | — | 0.082 | 5.319 eV |
| ▸ | S6 | — | 0.287 | 5.588 eV |
| ▸ | S7 | — | 0.006 | 5.682 eV |
| ▸ | S8 | — | 0.001 | 5.718 eV |
| ▸ | S9 | — | 0.339 | 5.935 eV |
| ▸ | S10 | — | 0.285 | 6.046 eV |
| ▸ | S11 | — | 0.515 | 6.235 eV |
| ▸ | S12 | — | 0.053 | 6.435 eV |
| ▸ | S13 | — | 0.658 | 6.446 eV |
| ▸ | S14 | — | 0.006 | 6.494 eV |
| ▸ | S15 | — | 0.003 | 6.514 eV |
| ▸ | S16 | — | 0.007 | 6.581 eV |
| ▸ | S17 | — | 0.054 | 6.696 eV |
| ▸ | S18 | — | 0.077 | 6.738 eV |
| ▸ | S19 | — | 0.027 | 6.757 eV |
| ▸ | S20 | — | 0.218 | 6.912 eV |
| ▸ | S21 | — | 0.003 | 7.138 eV |
| ▸ | S22 | — | 0.082 | 7.178 eV |
| ▸ | S23 | — | 0.002 | 7.257 eV |
| ▸ | S24 | — | 0.009 | 7.305 eV |
| ▸ | S25 | — | 0.040 | 7.331 eV |
| ▸ | S26 | — | 0.025 | 7.365 eV |
| ▸ | S27 | — | 0.189 | 7.371 eV |
| ▸ | S28 | — | 0.031 | 7.391 eV |
| ▸ | S29 | — | 0.089 | 7.448 eV |
| ▸ | S30 | — | 0.246 | 7.493 eV |
| ▸ | S31 | — | 0.120 | 7.536 eV |
| ▸ | S32 | — | 0.253 | 7.552 eV |
| ▸ | S33 | — | 0.058 | 7.626 eV |
| ▸ | S34 | — | 0.053 | 7.666 eV |
| ▸ | S35 | — | 0.111 | 7.679 eV |
| ▸ | S36 | — | 0.175 | 7.710 eV |
| ▸ | S37 | — | 0.012 | 7.779 eV |
| ▸ | S38 | — | 0.011 | 7.823 eV |
| ▸ | S39 | — | 0.356 | 7.855 eV |
| ▸ | S40 | — | 0.006 | 7.882 eV |
| ▸ | S41 | — | 0.002 | 7.961 eV |
| ▸ | S42 | — | 0.021 | 8.010 eV |
| ▸ | S43 | — | 0.056 | 8.096 eV |
| ▸ | S44 | — | 0.010 | 8.133 eV |
| ▸ | S45 | — | 0.001 | 8.155 eV |
| ▸ | S46 | — | 0.006 | 8.162 eV |
| ▸ | S47 | — | 0.030 | 8.196 eV |
| ▸ | S48 | — | 0.006 | 8.209 eV |
| ▸ | S49 | — | 0.074 | 8.278 eV |
| ▸ | S50 | — | 0.002 | 8.298 eV |
| ▸ | S51 | — | 0.002 | 8.340 eV |
| ▸ | S52 | — | 0.003 | 8.380 eV |
| ▸ | S53 | — | 0.005 | 8.400 eV |
| ▸ | S54 | — | 0.007 | 8.424 eV |
| ▸ | S55 | — | 0.005 | 8.442 eV |
| ▸ | S56 | — | 0.002 | 8.495 eV |
| ▸ | S57 | — | 0.008 | 8.545 eV |
| ▸ | S58 | — | 0.013 | 8.578 eV |
| ▸ | S59 | — | 0.001 | 8.601 eV |
| ▸ | S60 | — | 0.003 | 8.628 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87845.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:42:56
Added 2026-09-10 20:18:15
Legacy ID None
System
Full Name 8-(Bromomethyl)fluoranthene
Short Name 8-bromomethylfluoranthene
PubChem CID 154249
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 8-(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 |
|---|---|---|---|---|---|---|---|
| 1414 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix