TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.152 | 3.502 eV |
| ▸ | S2 | A' | 0.598 | 3.925 eV |
| ▸ | S3 | A' | 0.003 | 4.105 eV |
| ▸ | S4 | A' | 0.001 | 4.282 eV |
| ▸ | S5 | A" | 0.000 | 4.662 eV |
| ▸ | S6 | A' | 0.011 | 4.665 eV |
| ▸ | S7 | A' | 0.594 | 4.691 eV |
| ▸ | S8 | A" | 0.000 | 4.779 eV |
| ▸ | S9 | A' | 0.000 | 4.783 eV |
| ▸ | S10 | A" | 0.000 | 4.917 eV |
| ▸ | S11 | A' | 0.330 | 4.967 eV |
| ▸ | S12 | A" | 0.000 | 5.169 eV |
| ▸ | S13 | A' | 0.044 | 5.184 eV |
| ▸ | S14 | A" | 0.000 | 5.278 eV |
| ▸ | S15 | A' | 0.043 | 5.287 eV |
| ▸ | S16 | A' | 0.006 | 5.305 eV |
| ▸ | S17 | A' | 0.006 | 5.325 eV |
| ▸ | S18 | A" | 0.000 | 5.411 eV |
| ▸ | S19 | A' | 0.167 | 5.439 eV |
| ▸ | S20 | A' | 0.051 | 5.500 eV |
| ▸ | S21 | A' | 0.492 | 5.582 eV |
| ▸ | S22 | A" | 0.000 | 5.663 eV |
| ▸ | S23 | A' | 0.000 | 5.686 eV |
| ▸ | S24 | A' | 0.022 | 5.706 eV |
| ▸ | S25 | A' | 0.466 | 5.752 eV |
| ▸ | S26 | A" | 0.001 | 5.802 eV |
| ▸ | S27 | A' | 0.003 | 5.818 eV |
| ▸ | S28 | A' | 0.231 | 5.984 eV |
| ▸ | S29 | A' | 0.013 | 6.020 eV |
| ▸ | S30 | A" | 0.000 | 6.045 eV |
| ▸ | S31 | A" | 0.000 | 6.108 eV |
| ▸ | S32 | A' | 0.002 | 6.125 eV |
| ▸ | S33 | A' | 0.096 | 6.271 eV |
| ▸ | S34 | A" | 0.000 | 6.309 eV |
| ▸ | S35 | A' | 0.311 | 6.327 eV |
| ▸ | S36 | A" | 0.000 | 6.376 eV |
| ▸ | S37 | A' | 0.007 | 6.390 eV |
| ▸ | S38 | A" | 0.002 | 6.413 eV |
| ▸ | S39 | A' | 0.232 | 6.444 eV |
| ▸ | S40 | A" | 0.001 | 6.452 eV |
| ▸ | S41 | A" | 0.000 | 6.493 eV |
| ▸ | S42 | A' | 0.043 | 6.502 eV |
| ▸ | S43 | A' | 0.048 | 6.530 eV |
| ▸ | S44 | A' | 0.046 | 6.543 eV |
| ▸ | S45 | A' | 0.020 | 6.577 eV |
| ▸ | S46 | A' | 0.330 | 6.592 eV |
| ▸ | S47 | A" | 0.000 | 6.606 eV |
| ▸ | S48 | A" | 0.000 | 6.676 eV |
| ▸ | S49 | A' | 0.001 | 6.681 eV |
| ▸ | S50 | A' | 0.030 | 6.727 eV |
| ▸ | S51 | A" | 0.000 | 6.788 eV |
| ▸ | S52 | A' | 0.012 | 6.824 eV |
| ▸ | S53 | A' | 0.010 | 6.878 eV |
| ▸ | S54 | A' | 0.004 | 6.911 eV |
| ▸ | S55 | A" | 0.000 | 6.912 eV |
| ▸ | S56 | A" | 0.000 | 6.930 eV |
| ▸ | S57 | A" | 0.003 | 6.958 eV |
| ▸ | S58 | A" | 0.000 | 6.986 eV |
| ▸ | S59 | A' | 0.055 | 6.989 eV |
| ▸ | S60 | A' | 0.006 | 7.008 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100263.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:45:13
Added 2026-09-15 08:51:58
Legacy ID None
System
Full Name 7,18-Difluoro-6-(3-fluorothiophen-2-yl)-17-thiophen-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 CID138554857
PubChem CID 138554857
Formula C26H9F3S6
Mass 570.7 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 |
|---|---|---|---|---|---|---|---|
| 2194 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix