TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.274 | 3.922 eV |
| ▸ | S2 | A' | 0.240 | 4.046 eV |
| ▸ | S3 | A' | 0.082 | 4.093 eV |
| ▸ | S4 | A' | 0.004 | 4.196 eV |
| ▸ | S5 | A' | 3.697 | 4.242 eV |
| ▸ | S6 | A" | 0.000 | 4.687 eV |
| ▸ | S7 | A' | 0.034 | 4.732 eV |
| ▸ | S8 | A' | 0.212 | 4.817 eV |
| ▸ | S9 | A" | 0.000 | 4.845 eV |
| ▸ | S10 | A' | 0.001 | 4.962 eV |
| ▸ | S11 | A' | 0.102 | 5.071 eV |
| ▸ | S12 | A" | 0.000 | 5.132 eV |
| ▸ | S13 | A" | 0.000 | 5.221 eV |
| ▸ | S14 | A' | 0.073 | 5.306 eV |
| ▸ | S15 | A' | 0.013 | 5.378 eV |
| ▸ | S16 | A" | 0.000 | 5.380 eV |
| ▸ | S17 | A' | 0.111 | 5.422 eV |
| ▸ | S18 | A' | 0.060 | 5.476 eV |
| ▸ | S19 | A' | 0.084 | 5.555 eV |
| ▸ | S20 | A' | 0.126 | 5.619 eV |
| ▸ | S21 | A' | 0.016 | 5.628 eV |
| ▸ | S22 | A" | 0.000 | 5.649 eV |
| ▸ | S23 | A' | 0.146 | 5.728 eV |
| ▸ | S24 | A" | 0.000 | 5.735 eV |
| ▸ | S25 | A' | 0.011 | 5.794 eV |
| ▸ | S26 | A" | 0.001 | 5.799 eV |
| ▸ | S27 | A' | 0.040 | 5.834 eV |
| ▸ | S28 | A" | 0.000 | 5.858 eV |
| ▸ | S29 | A' | 0.008 | 5.954 eV |
| ▸ | S30 | A' | 0.021 | 5.985 eV |
| ▸ | S31 | A" | 0.000 | 6.022 eV |
| ▸ | S32 | A' | 0.015 | 6.074 eV |
| ▸ | S33 | A' | 0.132 | 6.166 eV |
| ▸ | S34 | A' | 0.149 | 6.190 eV |
| ▸ | S35 | A" | 0.001 | 6.313 eV |
| ▸ | S36 | A' | 0.008 | 6.315 eV |
| ▸ | S37 | A" | 0.001 | 6.342 eV |
| ▸ | S38 | A' | 0.004 | 6.378 eV |
| ▸ | S39 | A" | 0.000 | 6.426 eV |
| ▸ | S40 | A" | 0.000 | 6.494 eV |
| ▸ | S41 | A' | 0.036 | 6.533 eV |
| ▸ | S42 | A" | 0.000 | 6.591 eV |
| ▸ | S43 | A' | 0.006 | 6.603 eV |
| ▸ | S44 | A' | 0.076 | 6.630 eV |
| ▸ | S45 | A" | 0.000 | 6.662 eV |
| ▸ | S46 | A' | 0.317 | 6.673 eV |
| ▸ | S47 | A' | 0.024 | 6.707 eV |
| ▸ | S48 | A" | 0.000 | 6.760 eV |
| ▸ | S49 | A' | 0.026 | 6.772 eV |
| ▸ | S50 | A' | 0.006 | 6.797 eV |
| ▸ | S51 | A" | 0.000 | 6.814 eV |
| ▸ | S52 | A' | 0.027 | 6.833 eV |
| ▸ | S53 | A' | 0.009 | 6.862 eV |
| ▸ | S54 | A' | 0.031 | 6.886 eV |
| ▸ | S55 | A" | 0.005 | 6.889 eV |
| ▸ | S56 | A' | 0.031 | 6.964 eV |
| ▸ | S57 | A" | 0.000 | 6.966 eV |
| ▸ | S58 | A" | 0.003 | 7.008 eV |
| ▸ | S59 | A" | 0.000 | 7.015 eV |
| ▸ | S60 | A' | 0.006 | 7.051 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102964.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:38:11
Added 2026-09-15 08:29:55
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluorothiophen-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 CID138554439
PubChem CID 138554439
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 |
|---|---|---|---|---|---|---|---|
| 2170 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix