TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.976 eV |
| ▸ | S2 | — | 0.132 | 4.259 eV |
| ▸ | S3 | — | 0.030 | 4.411 eV |
| ▸ | S4 | — | 0.503 | 4.581 eV |
| ▸ | S5 | — | 0.052 | 4.797 eV |
| ▸ | S6 | — | 0.017 | 5.001 eV |
| ▸ | S7 | — | 0.018 | 5.069 eV |
| ▸ | S8 | — | 0.008 | 5.090 eV |
| ▸ | S9 | — | 0.198 | 5.295 eV |
| ▸ | S10 | — | 0.564 | 5.409 eV |
| ▸ | S11 | — | 0.219 | 5.458 eV |
| ▸ | S12 | — | 0.001 | 5.675 eV |
| ▸ | S13 | — | 0.105 | 5.782 eV |
| ▸ | S14 | — | 0.003 | 5.829 eV |
| ▸ | S15 | — | 0.262 | 5.870 eV |
| ▸ | S16 | — | 0.003 | 5.962 eV |
| ▸ | S17 | — | 0.049 | 6.062 eV |
| ▸ | S18 | — | 0.025 | 6.132 eV |
| ▸ | S19 | — | 0.030 | 6.251 eV |
| ▸ | S20 | — | 0.018 | 6.296 eV |
| ▸ | S21 | — | 0.002 | 6.328 eV |
| ▸ | S22 | — | 0.110 | 6.427 eV |
| ▸ | S23 | — | 0.032 | 6.462 eV |
| ▸ | S24 | — | 0.180 | 6.478 eV |
| ▸ | S25 | — | 0.024 | 6.544 eV |
| ▸ | S26 | — | 0.018 | 6.558 eV |
| ▸ | S27 | — | 0.046 | 6.614 eV |
| ▸ | S28 | — | 0.614 | 6.677 eV |
| ▸ | S29 | — | 0.092 | 6.750 eV |
| ▸ | S30 | — | 0.058 | 6.815 eV |
| ▸ | S31 | — | 0.358 | 6.853 eV |
| ▸ | S32 | — | 0.017 | 6.884 eV |
| ▸ | S33 | — | 0.040 | 6.893 eV |
| ▸ | S34 | — | 0.053 | 6.930 eV |
| ▸ | S35 | — | 0.076 | 6.955 eV |
| ▸ | S36 | — | 0.040 | 6.984 eV |
| ▸ | S37 | — | 0.017 | 7.024 eV |
| ▸ | S38 | — | 0.005 | 7.057 eV |
| ▸ | S39 | — | 0.007 | 7.087 eV |
| ▸ | S40 | — | 0.034 | 7.091 eV |
| ▸ | S41 | — | 0.000 | 7.134 eV |
| ▸ | S42 | — | 0.474 | 7.213 eV |
| ▸ | S43 | — | 0.049 | 7.227 eV |
| ▸ | S44 | — | 0.042 | 7.292 eV |
| ▸ | S45 | — | 0.002 | 7.320 eV |
| ▸ | S46 | — | 0.097 | 7.362 eV |
| ▸ | S47 | — | 0.018 | 7.396 eV |
| ▸ | S48 | — | 0.003 | 7.423 eV |
| ▸ | S49 | — | 0.008 | 7.445 eV |
| ▸ | S50 | — | 0.002 | 7.455 eV |
| ▸ | S51 | — | 0.019 | 7.511 eV |
| ▸ | S52 | — | 0.022 | 7.542 eV |
| ▸ | S53 | — | 0.021 | 7.558 eV |
| ▸ | S54 | — | 0.070 | 7.574 eV |
| ▸ | S55 | — | 0.017 | 7.581 eV |
| ▸ | S56 | — | 0.003 | 7.594 eV |
| ▸ | S57 | — | 0.015 | 7.605 eV |
| ▸ | S58 | — | 0.014 | 7.633 eV |
| ▸ | S59 | — | 0.050 | 7.660 eV |
| ▸ | S60 | — | 0.069 | 7.695 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58186.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:56:43
Added 2026-09-14 07:28:17
Legacy ID None
System
Full Name (2-Chloro-[1]benzothiolo[3,2-b][1]benzothiol-1-yl)-phenylmethanone
Short Name CID134943145
PubChem CID 134943145
Formula C21H11ClOS2
Mass 378.9 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1851 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix