TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.833 | 3.573 eV |
| ▸ | S2 | — | 0.721 | 3.972 eV |
| ▸ | S3 | — | 0.004 | 4.163 eV |
| ▸ | S4 | — | 0.002 | 4.345 eV |
| ▸ | S5 | — | 0.256 | 4.725 eV |
| ▸ | S6 | — | 0.006 | 4.750 eV |
| ▸ | S7 | — | 0.197 | 4.787 eV |
| ▸ | S8 | — | 0.050 | 4.829 eV |
| ▸ | S9 | — | 0.164 | 4.905 eV |
| ▸ | S10 | — | 0.506 | 5.044 eV |
| ▸ | S11 | — | 0.011 | 5.207 eV |
| ▸ | S12 | — | 0.006 | 5.300 eV |
| ▸ | S13 | — | 0.004 | 5.332 eV |
| ▸ | S14 | — | 0.029 | 5.376 eV |
| ▸ | S15 | — | 0.039 | 5.401 eV |
| ▸ | S16 | — | 0.004 | 5.475 eV |
| ▸ | S17 | — | 0.025 | 5.497 eV |
| ▸ | S18 | — | 0.008 | 5.516 eV |
| ▸ | S19 | — | 0.041 | 5.543 eV |
| ▸ | S20 | — | 0.000 | 5.579 eV |
| ▸ | S21 | — | 0.303 | 5.630 eV |
| ▸ | S22 | — | 0.175 | 5.644 eV |
| ▸ | S23 | — | 0.012 | 5.708 eV |
| ▸ | S24 | — | 0.208 | 5.784 eV |
| ▸ | S25 | — | 0.228 | 5.809 eV |
| ▸ | S26 | — | 0.053 | 5.835 eV |
| ▸ | S27 | — | 0.009 | 5.915 eV |
| ▸ | S28 | — | 0.134 | 5.983 eV |
| ▸ | S29 | — | 0.005 | 6.011 eV |
| ▸ | S30 | — | 0.068 | 6.031 eV |
| ▸ | S31 | — | 0.003 | 6.110 eV |
| ▸ | S32 | — | 0.006 | 6.127 eV |
| ▸ | S33 | — | 0.001 | 6.153 eV |
| ▸ | S34 | — | 0.093 | 6.195 eV |
| ▸ | S35 | — | 0.348 | 6.252 eV |
| ▸ | S36 | — | 0.151 | 6.271 eV |
| ▸ | S37 | — | 0.015 | 6.336 eV |
| ▸ | S38 | — | 0.063 | 6.358 eV |
| ▸ | S39 | — | 0.161 | 6.446 eV |
| ▸ | S40 | — | 0.117 | 6.526 eV |
| ▸ | S41 | — | 0.023 | 6.560 eV |
| ▸ | S42 | — | 0.008 | 6.595 eV |
| ▸ | S43 | — | 0.033 | 6.625 eV |
| ▸ | S44 | — | 0.021 | 6.634 eV |
| ▸ | S45 | — | 0.016 | 6.676 eV |
| ▸ | S46 | — | 0.010 | 6.685 eV |
| ▸ | S47 | — | 0.006 | 6.728 eV |
| ▸ | S48 | — | 0.005 | 6.751 eV |
| ▸ | S49 | — | 0.034 | 6.766 eV |
| ▸ | S50 | — | 0.028 | 6.778 eV |
| ▸ | S51 | — | 0.016 | 6.801 eV |
| ▸ | S52 | — | 0.007 | 6.846 eV |
| ▸ | S53 | — | 0.018 | 6.868 eV |
| ▸ | S54 | — | 0.056 | 6.880 eV |
| ▸ | S55 | — | 0.005 | 6.911 eV |
| ▸ | S56 | — | 0.039 | 6.918 eV |
| ▸ | S57 | — | 0.029 | 6.947 eV |
| ▸ | S58 | — | 0.013 | 6.959 eV |
| ▸ | S59 | — | 0.003 | 6.996 eV |
| ▸ | S60 | — | 0.026 | 7.002 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100263.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:22:41
Added 2026-09-15 08:28:40
Legacy ID None
System
Full Name 7-Fluoro-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 CID138554437
PubChem CID 138554437
Formula C26H9F3S6
Mass 570.7 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 |
|---|---|---|---|---|---|---|---|
| 2168 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix