TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.021 | 3.820 eV |
| ▸ | S2 | — | 0.008 | 3.953 eV |
| ▸ | S3 | — | 0.316 | 4.040 eV |
| ▸ | S4 | — | 0.083 | 4.542 eV |
| ▸ | S5 | — | 0.567 | 4.855 eV |
| ▸ | S6 | — | 0.109 | 5.109 eV |
| ▸ | S7 | — | 0.008 | 5.267 eV |
| ▸ | S8 | — | 0.092 | 5.374 eV |
| ▸ | S9 | — | 0.016 | 5.462 eV |
| ▸ | S10 | — | 0.255 | 5.562 eV |
| ▸ | S11 | — | 0.045 | 5.766 eV |
| ▸ | S12 | — | 0.025 | 5.855 eV |
| ▸ | S13 | — | 0.372 | 5.957 eV |
| ▸ | S14 | — | 0.311 | 6.098 eV |
| ▸ | S15 | — | 0.042 | 6.163 eV |
| ▸ | S16 | — | 0.069 | 6.263 eV |
| ▸ | S17 | — | 0.061 | 6.325 eV |
| ▸ | S18 | — | 0.277 | 6.377 eV |
| ▸ | S19 | — | 0.022 | 6.468 eV |
| ▸ | S20 | — | 0.022 | 6.475 eV |
| ▸ | S21 | — | 0.062 | 6.480 eV |
| ▸ | S22 | — | 0.197 | 6.493 eV |
| ▸ | S23 | — | 0.111 | 6.556 eV |
| ▸ | S24 | — | 0.128 | 6.614 eV |
| ▸ | S25 | — | 0.014 | 6.632 eV |
| ▸ | S26 | — | 0.113 | 6.705 eV |
| ▸ | S27 | — | 0.043 | 6.772 eV |
| ▸ | S28 | — | 0.088 | 6.813 eV |
| ▸ | S29 | — | 0.047 | 6.898 eV |
| ▸ | S30 | — | 0.217 | 6.932 eV |
| ▸ | S31 | — | 0.143 | 6.959 eV |
| ▸ | S32 | — | 0.032 | 7.014 eV |
| ▸ | S33 | — | 0.103 | 7.198 eV |
| ▸ | S34 | — | 1.230 | 7.255 eV |
| ▸ | S35 | — | 0.062 | 7.309 eV |
| ▸ | S36 | — | 0.007 | 7.340 eV |
| ▸ | S37 | — | 0.013 | 7.346 eV |
| ▸ | S38 | — | 0.122 | 7.443 eV |
| ▸ | S39 | — | 0.004 | 7.455 eV |
| ▸ | S40 | — | 0.015 | 7.463 eV |
| ▸ | S41 | — | 0.194 | 7.505 eV |
| ▸ | S42 | — | 0.021 | 7.532 eV |
| ▸ | S43 | — | 0.004 | 7.599 eV |
| ▸ | S44 | — | 0.021 | 7.623 eV |
| ▸ | S45 | — | 0.065 | 7.690 eV |
| ▸ | S46 | — | 0.028 | 7.700 eV |
| ▸ | S47 | — | 0.015 | 7.737 eV |
| ▸ | S48 | — | 0.003 | 7.751 eV |
| ▸ | S49 | — | 0.014 | 7.822 eV |
| ▸ | S50 | — | 0.241 | 7.842 eV |
| ▸ | S51 | — | 0.151 | 7.864 eV |
| ▸ | S52 | — | 0.227 | 7.893 eV |
| ▸ | S53 | — | 0.060 | 7.926 eV |
| ▸ | S54 | — | 0.025 | 7.938 eV |
| ▸ | S55 | — | 0.112 | 7.954 eV |
| ▸ | S56 | — | 0.036 | 7.971 eV |
| ▸ | S57 | — | 0.008 | 8.001 eV |
| ▸ | S58 | — | 0.022 | 8.046 eV |
| ▸ | S59 | — | 0.144 | 8.051 eV |
| ▸ | S60 | — | 0.043 | 8.054 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28814.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:41:10
Added 2026-09-10 20:17:57
Legacy ID None
System
Full Name Fluoranthen-8-yl-(4-fluorophenyl)methanone
Short Name 8-(4-fluorobenzoyl)fluoranthene
PubChem CID 129868404
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 |
|---|---|---|---|---|---|---|---|
| 1413 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix