TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.065 | 3.509 eV |
| ▸ | S2 | A' | 0.673 | 3.932 eV |
| ▸ | S3 | A' | 0.004 | 4.107 eV |
| ▸ | S4 | A' | 0.001 | 4.296 eV |
| ▸ | S5 | A" | 0.000 | 4.664 eV |
| ▸ | S6 | A' | 0.015 | 4.671 eV |
| ▸ | S7 | A' | 0.559 | 4.705 eV |
| ▸ | S8 | A' | 0.013 | 4.811 eV |
| ▸ | S9 | A" | 0.000 | 4.848 eV |
| ▸ | S10 | A' | 0.472 | 4.978 eV |
| ▸ | S11 | A' | 0.019 | 5.158 eV |
| ▸ | S12 | A" | 0.000 | 5.159 eV |
| ▸ | S13 | A" | 0.000 | 5.225 eV |
| ▸ | S14 | A' | 0.004 | 5.304 eV |
| ▸ | S15 | A' | 0.043 | 5.310 eV |
| ▸ | S16 | A' | 0.084 | 5.372 eV |
| ▸ | S17 | A' | 0.034 | 5.412 eV |
| ▸ | S18 | A" | 0.000 | 5.415 eV |
| ▸ | S19 | A' | 0.031 | 5.482 eV |
| ▸ | S20 | A' | 0.346 | 5.588 eV |
| ▸ | S21 | A" | 0.000 | 5.632 eV |
| ▸ | S22 | A' | 0.023 | 5.686 eV |
| ▸ | S23 | A" | 0.000 | 5.718 eV |
| ▸ | S24 | A' | 0.164 | 5.725 eV |
| ▸ | S25 | A' | 0.412 | 5.775 eV |
| ▸ | S26 | A" | 0.001 | 5.800 eV |
| ▸ | S27 | A' | 0.013 | 5.825 eV |
| ▸ | S28 | A" | 0.000 | 5.872 eV |
| ▸ | S29 | A' | 0.059 | 5.961 eV |
| ▸ | S30 | A' | 0.175 | 6.001 eV |
| ▸ | S31 | A" | 0.000 | 6.088 eV |
| ▸ | S32 | A' | 0.032 | 6.125 eV |
| ▸ | S33 | A' | 0.040 | 6.247 eV |
| ▸ | S34 | A' | 0.409 | 6.291 eV |
| ▸ | S35 | A" | 0.001 | 6.309 eV |
| ▸ | S36 | A" | 0.000 | 6.316 eV |
| ▸ | S37 | A' | 0.009 | 6.360 eV |
| ▸ | S38 | A" | 0.002 | 6.413 eV |
| ▸ | S39 | A" | 0.000 | 6.458 eV |
| ▸ | S40 | A' | 0.182 | 6.463 eV |
| ▸ | S41 | A' | 0.050 | 6.495 eV |
| ▸ | S42 | A' | 0.248 | 6.516 eV |
| ▸ | S43 | A' | 0.054 | 6.565 eV |
| ▸ | S44 | A' | 0.060 | 6.587 eV |
| ▸ | S45 | A" | 0.001 | 6.591 eV |
| ▸ | S46 | A" | 0.000 | 6.626 eV |
| ▸ | S47 | A' | 0.001 | 6.635 eV |
| ▸ | S48 | A' | 0.028 | 6.695 eV |
| ▸ | S49 | A' | 0.006 | 6.758 eV |
| ▸ | S50 | A" | 0.000 | 6.762 eV |
| ▸ | S51 | A" | 0.001 | 6.839 eV |
| ▸ | S52 | A' | 0.039 | 6.844 eV |
| ▸ | S53 | A' | 0.001 | 6.886 eV |
| ▸ | S54 | A' | 0.066 | 6.902 eV |
| ▸ | S55 | A" | 0.001 | 6.939 eV |
| ▸ | S56 | A" | 0.000 | 6.971 eV |
| ▸ | S57 | A' | 0.009 | 6.979 eV |
| ▸ | S58 | A" | 0.000 | 6.992 eV |
| ▸ | S59 | A" | 0.000 | 6.999 eV |
| ▸ | S60 | A' | 0.054 | 7.018 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102964.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:21:45
Added 2026-09-15 08:29:17
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
Short Name CID138554438
PubChem CID 138554438
Formula C26H8F4S6
Mass 588.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2169 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix