TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.003 | 3.785 eV |
| ▸ | S2 | — | 0.031 | 3.899 eV |
| ▸ | S3 | — | 0.172 | 4.051 eV |
| ▸ | S4 | — | 0.054 | 4.479 eV |
| ▸ | S5 | — | 0.083 | 4.733 eV |
| ▸ | S6 | — | 0.261 | 5.079 eV |
| ▸ | S7 | — | 0.057 | 5.191 eV |
| ▸ | S8 | — | 0.076 | 5.271 eV |
| ▸ | S9 | — | 0.196 | 5.315 eV |
| ▸ | S10 | — | 0.013 | 5.432 eV |
| ▸ | S11 | — | 0.024 | 5.602 eV |
| ▸ | S12 | — | 0.122 | 5.624 eV |
| ▸ | S13 | — | 0.103 | 5.735 eV |
| ▸ | S14 | — | 0.219 | 5.934 eV |
| ▸ | S15 | — | 0.157 | 6.003 eV |
| ▸ | S16 | — | 0.003 | 6.093 eV |
| ▸ | S17 | — | 0.516 | 6.132 eV |
| ▸ | S18 | — | 0.234 | 6.235 eV |
| ▸ | S19 | — | 0.139 | 6.371 eV |
| ▸ | S20 | — | 0.105 | 6.433 eV |
| ▸ | S21 | — | 0.142 | 6.455 eV |
| ▸ | S22 | — | 0.006 | 6.463 eV |
| ▸ | S23 | — | 0.111 | 6.528 eV |
| ▸ | S24 | — | 0.005 | 6.671 eV |
| ▸ | S25 | — | 0.065 | 6.700 eV |
| ▸ | S26 | — | 0.151 | 6.727 eV |
| ▸ | S27 | — | 0.005 | 6.787 eV |
| ▸ | S28 | — | 0.212 | 6.822 eV |
| ▸ | S29 | — | 0.077 | 6.856 eV |
| ▸ | S30 | — | 0.333 | 6.894 eV |
| ▸ | S31 | — | 0.075 | 6.973 eV |
| ▸ | S32 | — | 0.033 | 7.121 eV |
| ▸ | S33 | — | 0.075 | 7.141 eV |
| ▸ | S34 | — | 0.694 | 7.186 eV |
| ▸ | S35 | — | 0.013 | 7.242 eV |
| ▸ | S36 | — | 0.067 | 7.258 eV |
| ▸ | S37 | — | 0.033 | 7.320 eV |
| ▸ | S38 | — | 0.002 | 7.329 eV |
| ▸ | S39 | — | 0.101 | 7.371 eV |
| ▸ | S40 | — | 0.033 | 7.405 eV |
| ▸ | S41 | — | 0.017 | 7.473 eV |
| ▸ | S42 | — | 0.036 | 7.527 eV |
| ▸ | S43 | — | 0.272 | 7.538 eV |
| ▸ | S44 | — | 0.006 | 7.554 eV |
| ▸ | S45 | — | 0.005 | 7.591 eV |
| ▸ | S46 | — | 0.024 | 7.602 eV |
| ▸ | S47 | — | 0.313 | 7.623 eV |
| ▸ | S48 | — | 0.005 | 7.642 eV |
| ▸ | S49 | — | 0.051 | 7.659 eV |
| ▸ | S50 | — | 0.159 | 7.694 eV |
| ▸ | S51 | — | 0.163 | 7.727 eV |
| ▸ | S52 | — | 0.027 | 7.737 eV |
| ▸ | S53 | — | 0.212 | 7.775 eV |
| ▸ | S54 | — | 0.077 | 7.804 eV |
| ▸ | S55 | — | 0.154 | 7.841 eV |
| ▸ | S56 | — | 0.080 | 7.851 eV |
| ▸ | S57 | — | 0.100 | 7.869 eV |
| ▸ | S58 | — | 0.004 | 7.972 eV |
| ▸ | S59 | — | 0.055 | 7.990 eV |
| ▸ | S60 | — | 0.015 | 8.003 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28814.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:59:13
Added 2026-09-10 20:03:55
Legacy ID None
System
Full Name Fluoranthen-1-yl-(4-fluorophenyl)methanone
Short Name 4-fluorobenzoylfluoranthene
PubChem CID 129868405
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 |
|---|---|---|---|---|---|---|---|
| 1346 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix