TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.197 | 4.474 eV |
| ▸ | S2 | A' | 0.303 | 4.662 eV |
| ▸ | S3 | A' | 0.028 | 4.846 eV |
| ▸ | S4 | A" | 0.000 | 5.009 eV |
| ▸ | S5 | A' | 0.094 | 5.293 eV |
| ▸ | S6 | A' | 0.442 | 5.447 eV |
| ▸ | S7 | A" | 0.000 | 5.581 eV |
| ▸ | S8 | A" | 0.000 | 5.731 eV |
| ▸ | S9 | A' | 0.347 | 5.930 eV |
| ▸ | S10 | A' | 0.141 | 6.056 eV |
| ▸ | S11 | A" | 0.000 | 6.239 eV |
| ▸ | S12 | A' | 0.002 | 6.275 eV |
| ▸ | S13 | A' | 0.011 | 6.332 eV |
| ▸ | S14 | A' | 0.570 | 6.657 eV |
| ▸ | S15 | A' | 0.562 | 6.748 eV |
| ▸ | S16 | A" | 0.000 | 6.765 eV |
| ▸ | S17 | A' | 0.009 | 6.825 eV |
| ▸ | S18 | A' | 0.238 | 6.935 eV |
| ▸ | S19 | A" | 0.002 | 7.069 eV |
| ▸ | S20 | A' | 0.039 | 7.111 eV |
| ▸ | S21 | A" | 0.007 | 7.276 eV |
| ▸ | S22 | A' | 0.039 | 7.291 eV |
| ▸ | S23 | A" | 0.001 | 7.347 eV |
| ▸ | S24 | A' | 0.014 | 7.417 eV |
| ▸ | S25 | A" | 0.001 | 7.432 eV |
| ▸ | S26 | A" | 0.003 | 7.490 eV |
| ▸ | S27 | A' | 0.004 | 7.495 eV |
| ▸ | S28 | A" | 0.000 | 7.527 eV |
| ▸ | S29 | A" | 0.000 | 7.622 eV |
| ▸ | S30 | A" | 0.001 | 7.651 eV |
| ▸ | S31 | A" | 0.002 | 7.710 eV |
| ▸ | S32 | A' | 0.016 | 7.795 eV |
| ▸ | S33 | A" | 0.002 | 7.830 eV |
| ▸ | S34 | A" | 0.001 | 7.837 eV |
| ▸ | S35 | A" | 0.001 | 7.865 eV |
| ▸ | S36 | A' | 0.372 | 7.867 eV |
| ▸ | S37 | A" | 0.000 | 7.901 eV |
| ▸ | S38 | A' | 0.269 | 7.967 eV |
| ▸ | S39 | A" | 0.000 | 7.969 eV |
| ▸ | S40 | A' | 0.190 | 7.973 eV |
| ▸ | S41 | A" | 0.005 | 8.016 eV |
| ▸ | S42 | A" | 0.001 | 8.075 eV |
| ▸ | S43 | A" | 0.001 | 8.110 eV |
| ▸ | S44 | A" | 0.010 | 8.140 eV |
| ▸ | S45 | A" | 0.001 | 8.157 eV |
| ▸ | S46 | A" | 0.008 | 8.189 eV |
| ▸ | S47 | A' | 0.007 | 8.223 eV |
| ▸ | S48 | A" | 0.000 | 8.287 eV |
| ▸ | S49 | A" | 0.000 | 8.305 eV |
| ▸ | S50 | A" | 0.000 | 8.350 eV |
| ▸ | S51 | A" | 0.002 | 8.461 eV |
| ▸ | S52 | A' | 0.904 | 8.461 eV |
| ▸ | S53 | A" | 0.001 | 8.515 eV |
| ▸ | S54 | A" | 0.003 | 8.530 eV |
| ▸ | S55 | A" | 0.001 | 8.566 eV |
| ▸ | S56 | A' | 0.125 | 8.633 eV |
| ▸ | S57 | A' | 0.025 | 8.651 eV |
| ▸ | S58 | A' | 0.044 | 8.696 eV |
| ▸ | S59 | A" | 0.000 | 8.711 eV |
| ▸ | S60 | A" | 0.000 | 8.756 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39009.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:00:25
Added 2026-09-10 19:40:45
Legacy ID None
System
Full Name 2-Fluoro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-fluoro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 122393264
Formula C14H7FS2
Mass 258.3 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 |
|---|---|---|---|---|---|---|---|
| 1217 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix