TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.149 | 4.361 eV |
| ▸ | S2 | A' | 0.492 | 4.631 eV |
| ▸ | S3 | A' | 0.000 | 4.898 eV |
| ▸ | S4 | A" | 0.000 | 5.022 eV |
| ▸ | S5 | A' | 0.003 | 5.316 eV |
| ▸ | S6 | A' | 0.442 | 5.550 eV |
| ▸ | S7 | A" | 0.000 | 5.564 eV |
| ▸ | S8 | A" | 0.000 | 5.781 eV |
| ▸ | S9 | A' | 0.316 | 5.948 eV |
| ▸ | S10 | A' | 0.046 | 5.986 eV |
| ▸ | S11 | A' | 0.009 | 6.232 eV |
| ▸ | S12 | A" | 0.000 | 6.276 eV |
| ▸ | S13 | A' | 0.002 | 6.347 eV |
| ▸ | S14 | A' | 0.358 | 6.686 eV |
| ▸ | S15 | A' | 0.494 | 6.729 eV |
| ▸ | S16 | A' | 0.495 | 6.777 eV |
| ▸ | S17 | A" | 0.000 | 6.845 eV |
| ▸ | S18 | A' | 0.158 | 6.890 eV |
| ▸ | S19 | A" | 0.000 | 7.040 eV |
| ▸ | S20 | A' | 0.001 | 7.199 eV |
| ▸ | S21 | A' | 0.040 | 7.230 eV |
| ▸ | S22 | A" | 0.010 | 7.301 eV |
| ▸ | S23 | A" | 0.000 | 7.355 eV |
| ▸ | S24 | A' | 0.041 | 7.398 eV |
| ▸ | S25 | A" | 0.000 | 7.399 eV |
| ▸ | S26 | A' | 0.001 | 7.448 eV |
| ▸ | S27 | A" | 0.000 | 7.453 eV |
| ▸ | S28 | A" | 0.001 | 7.518 eV |
| ▸ | S29 | A" | 0.003 | 7.540 eV |
| ▸ | S30 | A" | 0.004 | 7.644 eV |
| ▸ | S31 | A" | 0.001 | 7.694 eV |
| ▸ | S32 | A" | 0.000 | 7.816 eV |
| ▸ | S33 | A' | 0.157 | 7.835 eV |
| ▸ | S34 | A" | 0.001 | 7.854 eV |
| ▸ | S35 | A" | 0.002 | 7.882 eV |
| ▸ | S36 | A' | 0.001 | 7.904 eV |
| ▸ | S37 | A" | 0.000 | 7.907 eV |
| ▸ | S38 | A' | 0.597 | 7.966 eV |
| ▸ | S39 | A" | 0.003 | 8.001 eV |
| ▸ | S40 | A' | 0.043 | 8.021 eV |
| ▸ | S41 | A" | 0.000 | 8.036 eV |
| ▸ | S42 | A" | 0.003 | 8.065 eV |
| ▸ | S43 | A" | 0.000 | 8.079 eV |
| ▸ | S44 | A" | 0.010 | 8.102 eV |
| ▸ | S45 | A" | 0.000 | 8.179 eV |
| ▸ | S46 | A' | 0.023 | 8.223 eV |
| ▸ | S47 | A" | 0.003 | 8.271 eV |
| ▸ | S48 | A" | 0.000 | 8.309 eV |
| ▸ | S49 | A" | 0.002 | 8.347 eV |
| ▸ | S50 | A' | 0.849 | 8.402 eV |
| ▸ | S51 | A" | 0.002 | 8.412 eV |
| ▸ | S52 | A" | 0.001 | 8.454 eV |
| ▸ | S53 | A" | 0.001 | 8.476 eV |
| ▸ | S54 | A" | 0.001 | 8.547 eV |
| ▸ | S55 | A' | 0.089 | 8.558 eV |
| ▸ | S56 | A" | 0.001 | 8.590 eV |
| ▸ | S57 | A" | 0.000 | 8.623 eV |
| ▸ | S58 | A' | 0.141 | 8.668 eV |
| ▸ | S59 | A" | 0.002 | 8.678 eV |
| ▸ | S60 | A" | 0.001 | 8.712 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39009.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:13:10
Added 2026-09-10 19:56:00
Legacy ID None
System
Full Name 3-Fluoro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 3-fluoro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 177485761
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 |
|---|---|---|---|---|---|---|---|
| 1301 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix