TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.211 | 4.140 eV |
| ▸ | S2 | — | 0.418 | 4.400 eV |
| ▸ | S3 | — | 0.000 | 4.707 eV |
| ▸ | S4 | — | 0.002 | 5.003 eV |
| ▸ | S5 | — | 0.026 | 5.128 eV |
| ▸ | S6 | — | 0.074 | 5.177 eV |
| ▸ | S7 | — | 0.637 | 5.231 eV |
| ▸ | S8 | — | 0.104 | 5.275 eV |
| ▸ | S9 | — | 0.001 | 5.471 eV |
| ▸ | S10 | — | 0.000 | 5.558 eV |
| ▸ | S11 | — | 0.000 | 5.651 eV |
| ▸ | S12 | — | 0.010 | 5.685 eV |
| ▸ | S13 | — | 0.630 | 5.777 eV |
| ▸ | S14 | — | 0.006 | 5.848 eV |
| ▸ | S15 | — | 0.039 | 5.913 eV |
| ▸ | S16 | — | 0.002 | 6.076 eV |
| ▸ | S17 | — | 0.006 | 6.098 eV |
| ▸ | S18 | — | 0.008 | 6.180 eV |
| ▸ | S19 | — | 0.022 | 6.189 eV |
| ▸ | S20 | — | 0.031 | 6.230 eV |
| ▸ | S21 | — | 0.485 | 6.367 eV |
| ▸ | S22 | — | 0.016 | 6.384 eV |
| ▸ | S23 | — | 0.071 | 6.447 eV |
| ▸ | S24 | — | 0.464 | 6.525 eV |
| ▸ | S25 | — | 0.025 | 6.592 eV |
| ▸ | S26 | — | 0.004 | 6.673 eV |
| ▸ | S27 | — | 0.139 | 6.729 eV |
| ▸ | S28 | — | 0.226 | 6.776 eV |
| ▸ | S29 | — | 0.068 | 6.778 eV |
| ▸ | S30 | — | 0.016 | 6.796 eV |
| ▸ | S31 | — | 0.197 | 6.813 eV |
| ▸ | S32 | — | 0.074 | 6.818 eV |
| ▸ | S33 | — | 0.148 | 6.836 eV |
| ▸ | S34 | — | 0.002 | 6.940 eV |
| ▸ | S35 | — | 0.148 | 6.992 eV |
| ▸ | S36 | — | 0.105 | 6.994 eV |
| ▸ | S37 | — | 0.117 | 7.116 eV |
| ▸ | S38 | — | 0.048 | 7.161 eV |
| ▸ | S39 | — | 0.005 | 7.166 eV |
| ▸ | S40 | — | 0.015 | 7.176 eV |
| ▸ | S41 | — | 0.201 | 7.188 eV |
| ▸ | S42 | — | 0.008 | 7.227 eV |
| ▸ | S43 | — | 0.007 | 7.255 eV |
| ▸ | S44 | — | 0.007 | 7.294 eV |
| ▸ | S45 | — | 0.075 | 7.324 eV |
| ▸ | S46 | — | 0.003 | 7.338 eV |
| ▸ | S47 | — | 0.054 | 7.345 eV |
| ▸ | S48 | — | 0.027 | 7.362 eV |
| ▸ | S49 | — | 0.027 | 7.406 eV |
| ▸ | S50 | — | 0.005 | 7.420 eV |
| ▸ | S51 | — | 0.004 | 7.433 eV |
| ▸ | S52 | — | 0.005 | 7.442 eV |
| ▸ | S53 | — | 0.020 | 7.473 eV |
| ▸ | S54 | — | 0.092 | 7.539 eV |
| ▸ | S55 | — | 0.011 | 7.576 eV |
| ▸ | S56 | — | 0.010 | 7.601 eV |
| ▸ | S57 | — | 0.012 | 7.615 eV |
| ▸ | S58 | — | 0.019 | 7.633 eV |
| ▸ | S59 | — | 0.038 | 7.647 eV |
| ▸ | S60 | — | 0.023 | 7.650 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -51582.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:52:18
Added 2026-09-14 07:22:54
Legacy ID None
System
Full Name 2-(4-Fluorophenyl)-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID126549792
PubChem CID 126549792
Formula C26H15FS2
Mass 410.5 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 |
|---|---|---|---|---|---|---|---|
| 1841 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix