TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.335 | 3.931 eV |
| ▸ | S2 | A' | 0.533 | 4.007 eV |
| ▸ | S3 | A' | 0.043 | 4.050 eV |
| ▸ | S4 | A' | 0.522 | 4.197 eV |
| ▸ | S5 | A' | 2.633 | 4.239 eV |
| ▸ | S6 | A' | 0.110 | 4.747 eV |
| ▸ | S7 | A" | 0.000 | 4.779 eV |
| ▸ | S8 | A' | 0.134 | 4.780 eV |
| ▸ | S9 | A' | 0.007 | 4.949 eV |
| ▸ | S10 | A" | 0.000 | 4.982 eV |
| ▸ | S11 | A' | 0.047 | 5.100 eV |
| ▸ | S12 | A" | 0.000 | 5.193 eV |
| ▸ | S13 | A" | 0.000 | 5.322 eV |
| ▸ | S14 | A' | 0.157 | 5.338 eV |
| ▸ | S15 | A' | 0.052 | 5.346 eV |
| ▸ | S16 | A' | 0.015 | 5.382 eV |
| ▸ | S17 | A' | 0.105 | 5.426 eV |
| ▸ | S18 | A' | 0.059 | 5.470 eV |
| ▸ | S19 | A" | 0.000 | 5.487 eV |
| ▸ | S20 | A' | 0.227 | 5.574 eV |
| ▸ | S21 | A" | 0.000 | 5.592 eV |
| ▸ | S22 | A" | 0.000 | 5.660 eV |
| ▸ | S23 | A' | 0.100 | 5.692 eV |
| ▸ | S24 | A' | 0.078 | 5.705 eV |
| ▸ | S25 | A' | 0.015 | 5.775 eV |
| ▸ | S26 | A' | 0.036 | 5.814 eV |
| ▸ | S27 | A" | 0.000 | 5.841 eV |
| ▸ | S28 | A" | 0.000 | 5.906 eV |
| ▸ | S29 | A' | 0.166 | 5.950 eV |
| ▸ | S30 | A' | 0.010 | 6.030 eV |
| ▸ | S31 | A" | 0.001 | 6.059 eV |
| ▸ | S32 | A" | 0.000 | 6.092 eV |
| ▸ | S33 | A' | 0.003 | 6.152 eV |
| ▸ | S34 | A' | 0.085 | 6.214 eV |
| ▸ | S35 | A" | 0.000 | 6.222 eV |
| ▸ | S36 | A' | 0.205 | 6.272 eV |
| ▸ | S37 | A' | 0.008 | 6.314 eV |
| ▸ | S38 | A" | 0.000 | 6.343 eV |
| ▸ | S39 | A' | 0.010 | 6.396 eV |
| ▸ | S40 | A" | 0.001 | 6.436 eV |
| ▸ | S41 | A" | 0.000 | 6.463 eV |
| ▸ | S42 | A' | 0.014 | 6.510 eV |
| ▸ | S43 | A' | 0.010 | 6.551 eV |
| ▸ | S44 | A" | 0.000 | 6.638 eV |
| ▸ | S45 | A' | 0.203 | 6.640 eV |
| ▸ | S46 | A' | 0.229 | 6.683 eV |
| ▸ | S47 | A" | 0.000 | 6.684 eV |
| ▸ | S48 | A' | 0.001 | 6.708 eV |
| ▸ | S49 | A" | 0.000 | 6.723 eV |
| ▸ | S50 | A' | 0.014 | 6.768 eV |
| ▸ | S51 | A' | 0.013 | 6.850 eV |
| ▸ | S52 | A" | 0.000 | 6.853 eV |
| ▸ | S53 | A' | 0.024 | 6.860 eV |
| ▸ | S54 | A" | 0.005 | 6.902 eV |
| ▸ | S55 | A' | 0.014 | 6.903 eV |
| ▸ | S56 | A' | 0.010 | 6.920 eV |
| ▸ | S57 | A" | 0.004 | 6.979 eV |
| ▸ | S58 | A" | 0.004 | 6.997 eV |
| ▸ | S59 | A' | 0.064 | 7.018 eV |
| ▸ | S60 | A" | 0.009 | 7.043 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102963.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:57:46
Added 2026-09-15 08:47:48
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID138554605
PubChem CID 138554605
Formula C26H8F4S6
Mass 588.7 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2188 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix