TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.133 | 4.362 eV |
| ▸ | S2 | A' | 0.424 | 4.610 eV |
| ▸ | S3 | A' | 0.023 | 4.851 eV |
| ▸ | S4 | A" | 0.000 | 5.026 eV |
| ▸ | S5 | A' | 0.062 | 5.245 eV |
| ▸ | S6 | A' | 0.514 | 5.482 eV |
| ▸ | S7 | A" | 0.000 | 5.577 eV |
| ▸ | S8 | A" | 0.000 | 5.771 eV |
| ▸ | S9 | A' | 0.510 | 5.869 eV |
| ▸ | S10 | A' | 0.019 | 5.926 eV |
| ▸ | S11 | A' | 0.006 | 6.207 eV |
| ▸ | S12 | A' | 0.096 | 6.253 eV |
| ▸ | S13 | A" | 0.000 | 6.266 eV |
| ▸ | S14 | A' | 0.581 | 6.589 eV |
| ▸ | S15 | A" | 0.000 | 6.633 eV |
| ▸ | S16 | A' | 0.511 | 6.657 eV |
| ▸ | S17 | A' | 0.159 | 6.699 eV |
| ▸ | S18 | A' | 0.144 | 6.834 eV |
| ▸ | S19 | A" | 0.000 | 6.848 eV |
| ▸ | S20 | A" | 0.000 | 7.011 eV |
| ▸ | S21 | A' | 0.013 | 7.097 eV |
| ▸ | S22 | A' | 0.039 | 7.147 eV |
| ▸ | S23 | A" | 0.000 | 7.182 eV |
| ▸ | S24 | A" | 0.007 | 7.334 eV |
| ▸ | S25 | A" | 0.000 | 7.346 eV |
| ▸ | S26 | A' | 0.001 | 7.358 eV |
| ▸ | S27 | A" | 0.005 | 7.390 eV |
| ▸ | S28 | A' | 0.048 | 7.392 eV |
| ▸ | S29 | A" | 0.003 | 7.406 eV |
| ▸ | S30 | A" | 0.000 | 7.466 eV |
| ▸ | S31 | A" | 0.000 | 7.549 eV |
| ▸ | S32 | A' | 0.100 | 7.566 eV |
| ▸ | S33 | A" | 0.000 | 7.575 eV |
| ▸ | S34 | A' | 0.007 | 7.653 eV |
| ▸ | S35 | A" | 0.000 | 7.658 eV |
| ▸ | S36 | A" | 0.002 | 7.762 eV |
| ▸ | S37 | A' | 0.471 | 7.823 eV |
| ▸ | S38 | A" | 0.001 | 7.849 eV |
| ▸ | S39 | A" | 0.000 | 7.878 eV |
| ▸ | S40 | A" | 0.000 | 7.890 eV |
| ▸ | S41 | A" | 0.000 | 7.906 eV |
| ▸ | S42 | A" | 0.000 | 7.920 eV |
| ▸ | S43 | A' | 0.168 | 7.943 eV |
| ▸ | S44 | A" | 0.006 | 8.004 eV |
| ▸ | S45 | A' | 0.202 | 8.038 eV |
| ▸ | S46 | A" | 0.001 | 8.044 eV |
| ▸ | S47 | A" | 0.001 | 8.089 eV |
| ▸ | S48 | A" | 0.002 | 8.148 eV |
| ▸ | S49 | A" | 0.001 | 8.163 eV |
| ▸ | S50 | A' | 0.108 | 8.179 eV |
| ▸ | S51 | A' | 0.007 | 8.236 eV |
| ▸ | S52 | A" | 0.008 | 8.259 eV |
| ▸ | S53 | A" | 0.000 | 8.279 eV |
| ▸ | S54 | A" | 0.001 | 8.284 eV |
| ▸ | S55 | A" | 0.000 | 8.384 eV |
| ▸ | S56 | A" | 0.002 | 8.424 eV |
| ▸ | S57 | A" | 0.000 | 8.460 eV |
| ▸ | S58 | A' | 0.251 | 8.476 eV |
| ▸ | S59 | A' | 0.014 | 8.501 eV |
| ▸ | S60 | A" | 0.000 | 8.527 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48816.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:01:51
Added 2026-09-10 19:53:59
Legacy ID None
System
Full Name 3-Chloro-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 3-chloro-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 155930439
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 |
|---|---|---|---|---|---|---|---|
| 1289 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix