TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.249 | 4.392 eV |
| ▸ | S2 | A' | 0.396 | 4.598 eV |
| ▸ | S3 | A' | 0.035 | 4.826 eV |
| ▸ | S4 | A" | 0.000 | 5.010 eV |
| ▸ | S5 | A' | 0.056 | 5.277 eV |
| ▸ | S6 | A' | 0.507 | 5.421 eV |
| ▸ | S7 | A" | 0.000 | 5.576 eV |
| ▸ | S8 | A" | 0.000 | 5.720 eV |
| ▸ | S9 | A' | 0.363 | 5.897 eV |
| ▸ | S10 | A' | 0.081 | 6.002 eV |
| ▸ | S11 | A' | 0.009 | 6.171 eV |
| ▸ | S12 | A' | 0.005 | 6.215 eV |
| ▸ | S13 | A" | 0.000 | 6.224 eV |
| ▸ | S14 | A" | 0.000 | 6.484 eV |
| ▸ | S15 | A' | 1.034 | 6.646 eV |
| ▸ | S16 | A' | 0.019 | 6.650 eV |
| ▸ | S17 | A' | 0.202 | 6.721 eV |
| ▸ | S18 | A" | 0.000 | 6.858 eV |
| ▸ | S19 | A' | 0.271 | 6.877 eV |
| ▸ | S20 | A' | 0.020 | 7.024 eV |
| ▸ | S21 | A" | 0.001 | 7.058 eV |
| ▸ | S22 | A" | 0.000 | 7.202 eV |
| ▸ | S23 | A' | 0.021 | 7.243 eV |
| ▸ | S24 | A" | 0.000 | 7.259 eV |
| ▸ | S25 | A' | 0.035 | 7.261 eV |
| ▸ | S26 | A" | 0.009 | 7.288 eV |
| ▸ | S27 | A" | 0.004 | 7.424 eV |
| ▸ | S28 | A' | 0.003 | 7.436 eV |
| ▸ | S29 | A" | 0.000 | 7.458 eV |
| ▸ | S30 | A" | 0.001 | 7.519 eV |
| ▸ | S31 | A" | 0.000 | 7.607 eV |
| ▸ | S32 | A' | 0.148 | 7.620 eV |
| ▸ | S33 | A" | 0.001 | 7.628 eV |
| ▸ | S34 | A" | 0.000 | 7.673 eV |
| ▸ | S35 | A' | 0.191 | 7.704 eV |
| ▸ | S36 | A" | 0.002 | 7.742 eV |
| ▸ | S37 | A" | 0.003 | 7.792 eV |
| ▸ | S38 | A" | 0.001 | 7.820 eV |
| ▸ | S39 | A' | 0.076 | 7.828 eV |
| ▸ | S40 | A" | 0.001 | 7.867 eV |
| ▸ | S41 | A' | 0.034 | 7.894 eV |
| ▸ | S42 | A" | 0.000 | 7.938 eV |
| ▸ | S43 | A" | 0.001 | 7.983 eV |
| ▸ | S44 | A" | 0.003 | 8.028 eV |
| ▸ | S45 | A' | 0.539 | 8.039 eV |
| ▸ | S46 | A" | 0.000 | 8.054 eV |
| ▸ | S47 | A" | 0.000 | 8.114 eV |
| ▸ | S48 | A" | 0.005 | 8.163 eV |
| ▸ | S49 | A' | 0.069 | 8.187 eV |
| ▸ | S50 | A" | 0.001 | 8.206 eV |
| ▸ | S51 | A' | 0.083 | 8.207 eV |
| ▸ | S52 | A" | 0.000 | 8.252 eV |
| ▸ | S53 | A" | 0.001 | 8.306 eV |
| ▸ | S54 | A" | 0.006 | 8.341 eV |
| ▸ | S55 | A' | 0.178 | 8.376 eV |
| ▸ | S56 | A" | 0.001 | 8.385 eV |
| ▸ | S57 | A" | 0.001 | 8.408 eV |
| ▸ | S58 | A" | 0.001 | 8.421 eV |
| ▸ | S59 | A" | 0.000 | 8.446 eV |
| ▸ | S60 | A' | 0.052 | 8.503 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48816.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:03:06
Added 2026-09-10 19:39:09
Legacy ID None
System
Full Name 2-Chloro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-chloro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 101514810
Formula C14H7ClS2
Mass 274.8 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 |
|---|---|---|---|---|---|---|---|
| 1207 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix