TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.180 | 3.747 eV |
| ▸ | S2 | A' | 0.215 | 4.016 eV |
| ▸ | S3 | A' | 0.057 | 4.561 eV |
| ▸ | S4 | A' | 0.047 | 4.926 eV |
| ▸ | S5 | A' | 0.335 | 5.499 eV |
| ▸ | S6 | A' | 0.066 | 5.686 eV |
| ▸ | S7 | A' | 0.099 | 5.822 eV |
| ▸ | S8 | A' | 0.510 | 6.025 eV |
| ▸ | S9 | A" | 0.001 | 6.171 eV |
| ▸ | S10 | A' | 0.022 | 6.368 eV |
| ▸ | S11 | A" | 0.000 | 6.445 eV |
| ▸ | S12 | A' | 0.594 | 6.463 eV |
| ▸ | S13 | A" | 0.000 | 6.583 eV |
| ▸ | S14 | A' | 0.713 | 6.595 eV |
| ▸ | S15 | A' | 0.113 | 6.668 eV |
| ▸ | S16 | A" | 0.001 | 6.721 eV |
| ▸ | S17 | A' | 0.126 | 6.823 eV |
| ▸ | S18 | A' | 0.422 | 6.912 eV |
| ▸ | S19 | A" | 0.012 | 6.950 eV |
| ▸ | S20 | A' | 0.316 | 6.995 eV |
| ▸ | S21 | A" | 0.000 | 7.080 eV |
| ▸ | S22 | A" | 0.001 | 7.226 eV |
| ▸ | S23 | A" | 0.001 | 7.302 eV |
| ▸ | S24 | A' | 0.050 | 7.357 eV |
| ▸ | S25 | A" | 0.000 | 7.375 eV |
| ▸ | S26 | A' | 0.166 | 7.421 eV |
| ▸ | S27 | A' | 0.142 | 7.482 eV |
| ▸ | S28 | A' | 0.537 | 7.573 eV |
| ▸ | S29 | A' | 0.479 | 7.605 eV |
| ▸ | S30 | A" | 0.000 | 7.669 eV |
| ▸ | S31 | A" | 0.005 | 7.690 eV |
| ▸ | S32 | A" | 0.000 | 7.761 eV |
| ▸ | S33 | A" | 0.001 | 7.854 eV |
| ▸ | S34 | A' | 0.007 | 7.902 eV |
| ▸ | S35 | A" | 0.000 | 7.955 eV |
| ▸ | S36 | A" | 0.001 | 7.993 eV |
| ▸ | S37 | A" | 0.004 | 7.999 eV |
| ▸ | S38 | A" | 0.002 | 8.085 eV |
| ▸ | S39 | A" | 0.003 | 8.105 eV |
| ▸ | S40 | A' | 0.118 | 8.109 eV |
| ▸ | S41 | A" | 0.005 | 8.135 eV |
| ▸ | S42 | A' | 0.006 | 8.184 eV |
| ▸ | S43 | A" | 0.002 | 8.210 eV |
| ▸ | S44 | A" | 0.001 | 8.259 eV |
| ▸ | S45 | A' | 0.116 | 8.262 eV |
| ▸ | S46 | A" | 0.001 | 8.308 eV |
| ▸ | S47 | A" | 0.000 | 8.332 eV |
| ▸ | S48 | A' | 0.008 | 8.351 eV |
| ▸ | S49 | A" | 0.004 | 8.360 eV |
| ▸ | S50 | A" | 0.001 | 8.389 eV |
| ▸ | S51 | A" | 0.001 | 8.453 eV |
| ▸ | S52 | A" | 0.000 | 8.469 eV |
| ▸ | S53 | A" | 0.002 | 8.527 eV |
| ▸ | S54 | A' | 0.001 | 8.550 eV |
| ▸ | S55 | A" | 0.002 | 8.566 eV |
| ▸ | S56 | A" | 0.011 | 8.593 eV |
| ▸ | S57 | A' | 0.267 | 8.618 eV |
| ▸ | S58 | A' | 0.019 | 8.660 eV |
| ▸ | S59 | A" | 0.000 | 8.674 eV |
| ▸ | S60 | A" | 0.000 | 8.683 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35067.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:38:31
Added 2026-09-10 20:18:26
Legacy ID None
System
Full Name 8-Chloro-7-fluoro-10-methoxyfluoranthene
Short Name 8-chloro-7-fluoro-10-methoxyfluoranthene
PubChem CID 177859670
Formula C17H10ClFO
Mass 284.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1415 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix