TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.714 eV |
| ▸ | S2 | — | 0.021 | 3.905 eV |
| ▸ | S3 | — | 0.178 | 4.014 eV |
| ▸ | S4 | — | 0.058 | 4.472 eV |
| ▸ | S5 | — | 0.149 | 4.740 eV |
| ▸ | S6 | — | 0.146 | 5.053 eV |
| ▸ | S7 | — | 0.078 | 5.069 eV |
| ▸ | S8 | — | 0.171 | 5.209 eV |
| ▸ | S9 | — | 0.017 | 5.343 eV |
| ▸ | S10 | — | 0.222 | 5.399 eV |
| ▸ | S11 | — | 0.014 | 5.523 eV |
| ▸ | S12 | — | 0.078 | 5.647 eV |
| ▸ | S13 | — | 0.252 | 5.720 eV |
| ▸ | S14 | — | 0.183 | 5.901 eV |
| ▸ | S15 | — | 0.053 | 5.957 eV |
| ▸ | S16 | — | 0.229 | 5.975 eV |
| ▸ | S17 | — | 0.676 | 6.178 eV |
| ▸ | S18 | — | 0.169 | 6.397 eV |
| ▸ | S19 | — | 0.229 | 6.519 eV |
| ▸ | S20 | — | 0.067 | 6.528 eV |
| ▸ | S21 | — | 0.024 | 6.593 eV |
| ▸ | S22 | — | 0.013 | 6.623 eV |
| ▸ | S23 | — | 0.035 | 6.703 eV |
| ▸ | S24 | — | 0.011 | 6.713 eV |
| ▸ | S25 | — | 0.035 | 6.810 eV |
| ▸ | S26 | — | 0.138 | 6.836 eV |
| ▸ | S27 | — | 0.084 | 6.860 eV |
| ▸ | S28 | — | 0.383 | 6.918 eV |
| ▸ | S29 | — | 0.031 | 6.954 eV |
| ▸ | S30 | — | 0.298 | 6.968 eV |
| ▸ | S31 | — | 0.081 | 7.017 eV |
| ▸ | S32 | — | 0.028 | 7.035 eV |
| ▸ | S33 | — | 0.001 | 7.106 eV |
| ▸ | S34 | — | 0.007 | 7.272 eV |
| ▸ | S35 | — | 0.006 | 7.301 eV |
| ▸ | S36 | — | 0.078 | 7.309 eV |
| ▸ | S37 | — | 0.294 | 7.345 eV |
| ▸ | S38 | — | 0.198 | 7.373 eV |
| ▸ | S39 | — | 0.194 | 7.377 eV |
| ▸ | S40 | — | 0.038 | 7.407 eV |
| ▸ | S41 | — | 0.116 | 7.443 eV |
| ▸ | S42 | — | 0.029 | 7.498 eV |
| ▸ | S43 | — | 0.080 | 7.516 eV |
| ▸ | S44 | — | 0.161 | 7.527 eV |
| ▸ | S45 | — | 0.029 | 7.583 eV |
| ▸ | S46 | — | 0.292 | 7.599 eV |
| ▸ | S47 | — | 0.020 | 7.635 eV |
| ▸ | S48 | — | 0.071 | 7.671 eV |
| ▸ | S49 | — | 0.021 | 7.730 eV |
| ▸ | S50 | — | 0.120 | 7.751 eV |
| ▸ | S51 | — | 0.148 | 7.798 eV |
| ▸ | S52 | — | 0.128 | 7.839 eV |
| ▸ | S53 | — | 0.210 | 7.858 eV |
| ▸ | S54 | — | 0.049 | 7.873 eV |
| ▸ | S55 | — | 0.013 | 7.881 eV |
| ▸ | S56 | — | 0.045 | 7.920 eV |
| ▸ | S57 | — | 0.028 | 7.955 eV |
| ▸ | S58 | — | 0.009 | 7.989 eV |
| ▸ | S59 | — | 0.025 | 8.019 eV |
| ▸ | S60 | — | 0.046 | 8.027 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28814.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:54:14
Added 2026-09-10 21:24:05
Legacy ID None
System
Full Name (2-Fluorofluoranthen-1-yl)-phenylmethanone
Short Name fluorobenzoylfluoranthene
PubChem CID 129868418
Formula C23H13FO
Mass 324.4 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1684 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix