TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.243 | 4.427 eV |
| ▸ | S2 | — | 0.419 | 4.636 eV |
| ▸ | S3 | — | 0.003 | 4.856 eV |
| ▸ | S4 | — | 0.000 | 5.016 eV |
| ▸ | S5 | — | 0.004 | 5.320 eV |
| ▸ | S6 | — | 0.564 | 5.433 eV |
| ▸ | S7 | — | 0.000 | 5.575 eV |
| ▸ | S8 | — | 0.000 | 5.734 eV |
| ▸ | S9 | — | 0.395 | 5.935 eV |
| ▸ | S10 | — | 0.078 | 6.004 eV |
| ▸ | S11 | — | 0.001 | 6.204 eV |
| ▸ | S12 | — | 0.000 | 6.229 eV |
| ▸ | S13 | — | 0.003 | 6.290 eV |
| ▸ | S14 | — | 0.932 | 6.640 eV |
| ▸ | S15 | — | 0.215 | 6.691 eV |
| ▸ | S16 | — | 0.103 | 6.740 eV |
| ▸ | S17 | — | 0.003 | 6.789 eV |
| ▸ | S18 | — | 0.266 | 6.873 eV |
| ▸ | S19 | — | 0.006 | 7.000 eV |
| ▸ | S20 | — | 0.024 | 7.137 eV |
| ▸ | S21 | — | 0.033 | 7.163 eV |
| ▸ | S22 | — | 0.004 | 7.213 eV |
| ▸ | S23 | — | 0.006 | 7.287 eV |
| ▸ | S24 | — | 0.003 | 7.367 eV |
| ▸ | S25 | — | 0.011 | 7.375 eV |
| ▸ | S26 | — | 0.004 | 7.409 eV |
| ▸ | S27 | — | 0.004 | 7.449 eV |
| ▸ | S28 | — | 0.000 | 7.467 eV |
| ▸ | S29 | — | 0.001 | 7.493 eV |
| ▸ | S30 | — | 0.000 | 7.512 eV |
| ▸ | S31 | — | 0.003 | 7.520 eV |
| ▸ | S32 | — | 0.000 | 7.626 eV |
| ▸ | S33 | — | 0.020 | 7.672 eV |
| ▸ | S34 | — | 0.066 | 7.733 eV |
| ▸ | S35 | — | 0.000 | 7.789 eV |
| ▸ | S36 | — | 0.026 | 7.805 eV |
| ▸ | S37 | — | 0.341 | 7.835 eV |
| ▸ | S38 | — | 0.161 | 7.852 eV |
| ▸ | S39 | — | 0.008 | 7.882 eV |
| ▸ | S40 | — | 0.033 | 7.887 eV |
| ▸ | S41 | — | 0.003 | 7.889 eV |
| ▸ | S42 | — | 0.000 | 7.905 eV |
| ▸ | S43 | — | 0.059 | 7.918 eV |
| ▸ | S44 | — | 0.003 | 7.965 eV |
| ▸ | S45 | — | 0.001 | 8.026 eV |
| ▸ | S46 | — | 0.008 | 8.076 eV |
| ▸ | S47 | — | 0.006 | 8.100 eV |
| ▸ | S48 | — | 0.006 | 8.123 eV |
| ▸ | S49 | — | 0.035 | 8.142 eV |
| ▸ | S50 | — | 0.004 | 8.213 eV |
| ▸ | S51 | — | 0.024 | 8.288 eV |
| ▸ | S52 | — | 0.680 | 8.317 eV |
| ▸ | S53 | — | 0.159 | 8.329 eV |
| ▸ | S54 | — | 0.012 | 8.344 eV |
| ▸ | S55 | — | 0.071 | 8.357 eV |
| ▸ | S56 | — | 0.001 | 8.396 eV |
| ▸ | S57 | — | 0.007 | 8.452 eV |
| ▸ | S58 | — | 0.026 | 8.522 eV |
| ▸ | S59 | — | 0.013 | 8.537 eV |
| ▸ | S60 | — | 0.038 | 8.543 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38447.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:28:27
Added 2026-09-10 19:39:59
Legacy ID None
System
Full Name 2-Ethyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-ethyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 68026734
Formula C16H12S2
Mass 268.4 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 |
|---|---|---|---|---|---|---|---|
| 1213 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix