TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.448 | 4.022 eV |
| ▸ | S2 | — | 0.269 | 4.337 eV |
| ▸ | S3 | — | 0.007 | 4.646 eV |
| ▸ | S4 | — | 0.034 | 4.957 eV |
| ▸ | S5 | — | 0.005 | 4.999 eV |
| ▸ | S6 | — | 0.444 | 5.151 eV |
| ▸ | S7 | — | 0.113 | 5.184 eV |
| ▸ | S8 | — | 0.085 | 5.319 eV |
| ▸ | S9 | — | 0.006 | 5.479 eV |
| ▸ | S10 | — | 0.005 | 5.553 eV |
| ▸ | S11 | — | 0.050 | 5.599 eV |
| ▸ | S12 | — | 0.020 | 5.659 eV |
| ▸ | S13 | — | 0.415 | 5.673 eV |
| ▸ | S14 | — | 0.041 | 5.778 eV |
| ▸ | S15 | — | 0.118 | 5.820 eV |
| ▸ | S16 | — | 0.003 | 5.941 eV |
| ▸ | S17 | — | 0.005 | 6.033 eV |
| ▸ | S18 | — | 0.008 | 6.087 eV |
| ▸ | S19 | — | 0.011 | 6.104 eV |
| ▸ | S20 | — | 0.007 | 6.166 eV |
| ▸ | S21 | — | 0.051 | 6.254 eV |
| ▸ | S22 | — | 0.436 | 6.321 eV |
| ▸ | S23 | — | 0.031 | 6.376 eV |
| ▸ | S24 | — | 0.182 | 6.439 eV |
| ▸ | S25 | — | 0.077 | 6.445 eV |
| ▸ | S26 | — | 0.027 | 6.561 eV |
| ▸ | S27 | — | 0.117 | 6.659 eV |
| ▸ | S28 | — | 0.026 | 6.693 eV |
| ▸ | S29 | — | 0.118 | 6.720 eV |
| ▸ | S30 | — | 0.080 | 6.739 eV |
| ▸ | S31 | — | 0.010 | 6.746 eV |
| ▸ | S32 | — | 0.072 | 6.785 eV |
| ▸ | S33 | — | 0.073 | 6.799 eV |
| ▸ | S34 | — | 0.497 | 6.843 eV |
| ▸ | S35 | — | 0.051 | 6.916 eV |
| ▸ | S36 | — | 0.050 | 6.975 eV |
| ▸ | S37 | — | 0.165 | 7.045 eV |
| ▸ | S38 | — | 0.028 | 7.081 eV |
| ▸ | S39 | — | 0.004 | 7.129 eV |
| ▸ | S40 | — | 0.024 | 7.153 eV |
| ▸ | S41 | — | 0.034 | 7.163 eV |
| ▸ | S42 | — | 0.004 | 7.175 eV |
| ▸ | S43 | — | 0.013 | 7.194 eV |
| ▸ | S44 | — | 0.003 | 7.218 eV |
| ▸ | S45 | — | 0.003 | 7.272 eV |
| ▸ | S46 | — | 0.010 | 7.311 eV |
| ▸ | S47 | — | 0.045 | 7.326 eV |
| ▸ | S48 | — | 0.062 | 7.330 eV |
| ▸ | S49 | — | 0.008 | 7.347 eV |
| ▸ | S50 | — | 0.008 | 7.375 eV |
| ▸ | S51 | — | 0.007 | 7.409 eV |
| ▸ | S52 | — | 0.024 | 7.412 eV |
| ▸ | S53 | — | 0.018 | 7.435 eV |
| ▸ | S54 | — | 0.142 | 7.492 eV |
| ▸ | S55 | — | 0.013 | 7.499 eV |
| ▸ | S56 | — | 0.058 | 7.521 eV |
| ▸ | S57 | — | 0.040 | 7.533 eV |
| ▸ | S58 | — | 0.002 | 7.553 eV |
| ▸ | S59 | — | 0.101 | 7.562 eV |
| ▸ | S60 | — | 0.038 | 7.595 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60312.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:16:25
Added 2026-09-14 07:22:04
Legacy ID None
System
Full Name 7-(4-Fluorophenyl)-2-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID126549769
PubChem CID 126549769
Formula C24H13FS3
Mass 416.5 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 |
|---|---|---|---|---|---|---|---|
| 1839 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix