TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.614 | 3.872 eV |
| ▸ | S2 | — | 0.221 | 4.295 eV |
| ▸ | S3 | — | 0.127 | 4.636 eV |
| ▸ | S4 | — | 0.023 | 4.771 eV |
| ▸ | S5 | — | 0.001 | 4.985 eV |
| ▸ | S6 | — | 0.001 | 5.016 eV |
| ▸ | S7 | — | 0.036 | 5.134 eV |
| ▸ | S8 | — | 0.043 | 5.170 eV |
| ▸ | S9 | — | 0.110 | 5.343 eV |
| ▸ | S10 | — | 0.025 | 5.377 eV |
| ▸ | S11 | — | 0.244 | 5.552 eV |
| ▸ | S12 | — | 0.037 | 5.575 eV |
| ▸ | S13 | — | 0.027 | 5.704 eV |
| ▸ | S14 | — | 0.055 | 5.714 eV |
| ▸ | S15 | — | 0.011 | 5.736 eV |
| ▸ | S16 | — | 0.006 | 5.838 eV |
| ▸ | S17 | — | 0.212 | 5.884 eV |
| ▸ | S18 | — | 0.037 | 6.007 eV |
| ▸ | S19 | — | 0.054 | 6.144 eV |
| ▸ | S20 | — | 0.015 | 6.198 eV |
| ▸ | S21 | — | 0.009 | 6.222 eV |
| ▸ | S22 | — | 0.130 | 6.238 eV |
| ▸ | S23 | — | 0.017 | 6.369 eV |
| ▸ | S24 | — | 0.002 | 6.402 eV |
| ▸ | S25 | — | 0.467 | 6.458 eV |
| ▸ | S26 | — | 0.374 | 6.513 eV |
| ▸ | S27 | — | 0.062 | 6.583 eV |
| ▸ | S28 | — | 0.034 | 6.643 eV |
| ▸ | S29 | — | 0.003 | 6.659 eV |
| ▸ | S30 | — | 0.067 | 6.683 eV |
| ▸ | S31 | — | 0.035 | 6.714 eV |
| ▸ | S32 | — | 0.014 | 6.795 eV |
| ▸ | S33 | — | 0.418 | 6.821 eV |
| ▸ | S34 | — | 0.058 | 6.876 eV |
| ▸ | S35 | — | 0.055 | 6.890 eV |
| ▸ | S36 | — | 0.034 | 6.938 eV |
| ▸ | S37 | — | 0.010 | 6.993 eV |
| ▸ | S38 | — | 0.003 | 7.042 eV |
| ▸ | S39 | — | 0.050 | 7.062 eV |
| ▸ | S40 | — | 0.109 | 7.095 eV |
| ▸ | S41 | — | 0.062 | 7.119 eV |
| ▸ | S42 | — | 0.148 | 7.176 eV |
| ▸ | S43 | — | 0.025 | 7.177 eV |
| ▸ | S44 | — | 0.021 | 7.213 eV |
| ▸ | S45 | — | 0.078 | 7.228 eV |
| ▸ | S46 | — | 0.032 | 7.241 eV |
| ▸ | S47 | — | 0.017 | 7.248 eV |
| ▸ | S48 | — | 0.066 | 7.299 eV |
| ▸ | S49 | — | 0.022 | 7.329 eV |
| ▸ | S50 | — | 0.014 | 7.371 eV |
| ▸ | S51 | — | 0.060 | 7.382 eV |
| ▸ | S52 | — | 0.012 | 7.389 eV |
| ▸ | S53 | — | 0.028 | 7.426 eV |
| ▸ | S54 | — | 0.016 | 7.448 eV |
| ▸ | S55 | — | 0.009 | 7.450 eV |
| ▸ | S56 | — | 0.118 | 7.482 eV |
| ▸ | S57 | — | 0.007 | 7.500 eV |
| ▸ | S58 | — | 0.085 | 7.544 eV |
| ▸ | S59 | — | 0.023 | 7.568 eV |
| ▸ | S60 | — | 0.001 | 7.582 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -66784.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:57:33
Added 2026-09-14 07:44:22
Legacy ID None
System
Full Name 2-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID156519629
PubChem CID 156519629
Formula C25H13F3S3
Mass 466.6 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1883 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix