TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.008 | 3.685 eV |
| ▸ | S2 | — | 0.003 | 3.885 eV |
| ▸ | S3 | — | 0.388 | 3.990 eV |
| ▸ | S4 | — | 0.110 | 4.447 eV |
| ▸ | S5 | — | 0.235 | 4.865 eV |
| ▸ | S6 | — | 0.169 | 5.146 eV |
| ▸ | S7 | — | 0.057 | 5.208 eV |
| ▸ | S8 | — | 0.144 | 5.312 eV |
| ▸ | S9 | — | 0.111 | 5.425 eV |
| ▸ | S10 | — | 0.110 | 5.474 eV |
| ▸ | S11 | — | 0.058 | 5.593 eV |
| ▸ | S12 | — | 0.221 | 5.687 eV |
| ▸ | S13 | — | 0.117 | 5.852 eV |
| ▸ | S14 | — | 0.233 | 5.961 eV |
| ▸ | S15 | — | 0.009 | 6.051 eV |
| ▸ | S16 | — | 0.076 | 6.143 eV |
| ▸ | S17 | — | 0.323 | 6.209 eV |
| ▸ | S18 | — | 0.120 | 6.326 eV |
| ▸ | S19 | — | 0.021 | 6.353 eV |
| ▸ | S20 | — | 0.119 | 6.383 eV |
| ▸ | S21 | — | 0.111 | 6.506 eV |
| ▸ | S22 | — | 0.510 | 6.542 eV |
| ▸ | S23 | — | 0.006 | 6.616 eV |
| ▸ | S24 | — | 0.098 | 6.666 eV |
| ▸ | S25 | — | 0.078 | 6.708 eV |
| ▸ | S26 | — | 0.109 | 6.765 eV |
| ▸ | S27 | — | 0.313 | 6.819 eV |
| ▸ | S28 | — | 0.020 | 6.933 eV |
| ▸ | S29 | — | 0.154 | 7.011 eV |
| ▸ | S30 | — | 0.063 | 7.047 eV |
| ▸ | S31 | — | 0.266 | 7.079 eV |
| ▸ | S32 | — | 0.105 | 7.115 eV |
| ▸ | S33 | — | 0.061 | 7.167 eV |
| ▸ | S34 | — | 0.026 | 7.219 eV |
| ▸ | S35 | — | 0.005 | 7.228 eV |
| ▸ | S36 | — | 0.047 | 7.270 eV |
| ▸ | S37 | — | 0.102 | 7.278 eV |
| ▸ | S38 | — | 0.399 | 7.361 eV |
| ▸ | S39 | — | 0.013 | 7.384 eV |
| ▸ | S40 | — | 0.002 | 7.388 eV |
| ▸ | S41 | — | 0.005 | 7.447 eV |
| ▸ | S42 | — | 0.057 | 7.464 eV |
| ▸ | S43 | — | 0.222 | 7.579 eV |
| ▸ | S44 | — | 0.011 | 7.601 eV |
| ▸ | S45 | — | 0.025 | 7.660 eV |
| ▸ | S46 | — | 0.065 | 7.680 eV |
| ▸ | S47 | — | 0.519 | 7.690 eV |
| ▸ | S48 | — | 0.003 | 7.708 eV |
| ▸ | S49 | — | 0.208 | 7.714 eV |
| ▸ | S50 | — | 0.076 | 7.785 eV |
| ▸ | S51 | — | 0.040 | 7.799 eV |
| ▸ | S52 | — | 0.040 | 7.867 eV |
| ▸ | S53 | — | 0.064 | 7.894 eV |
| ▸ | S54 | — | 0.028 | 7.916 eV |
| ▸ | S55 | — | 0.055 | 7.959 eV |
| ▸ | S56 | — | 0.019 | 7.964 eV |
| ▸ | S57 | — | 0.053 | 7.981 eV |
| ▸ | S58 | — | 0.001 | 8.003 eV |
| ▸ | S59 | — | 0.011 | 8.009 eV |
| ▸ | S60 | — | 0.007 | 8.077 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28814.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:03:22
Added 2026-09-10 19:52:14
Legacy ID None
System
Full Name Fluoranthen-3-yl-(4-fluorophenyl)methanone
Short Name 3-(4-fluorobenzoyl)fluoranthene
PubChem CID 129868414
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 |
|---|---|---|---|---|---|---|---|
| 1279 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix