TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.165 | 3.496 eV |
| ▸ | S2 | A' | 0.629 | 3.908 eV |
| ▸ | S3 | A' | 0.011 | 4.046 eV |
| ▸ | S4 | A' | 0.001 | 4.287 eV |
| ▸ | S5 | A" | 0.000 | 4.412 eV |
| ▸ | S6 | A" | 0.000 | 4.576 eV |
| ▸ | S7 | A' | 0.163 | 4.634 eV |
| ▸ | S8 | A' | 0.224 | 4.722 eV |
| ▸ | S9 | A' | 0.001 | 4.755 eV |
| ▸ | S10 | A" | 0.000 | 4.784 eV |
| ▸ | S11 | A' | 0.411 | 4.872 eV |
| ▸ | S12 | A" | 0.000 | 4.882 eV |
| ▸ | S13 | A' | 0.049 | 5.150 eV |
| ▸ | S14 | A' | 0.021 | 5.184 eV |
| ▸ | S15 | A" | 0.000 | 5.214 eV |
| ▸ | S16 | A' | 0.008 | 5.286 eV |
| ▸ | S17 | A' | 0.003 | 5.323 eV |
| ▸ | S18 | A" | 0.000 | 5.399 eV |
| ▸ | S19 | A' | 0.035 | 5.404 eV |
| ▸ | S20 | A' | 0.067 | 5.440 eV |
| ▸ | S21 | A' | 0.646 | 5.512 eV |
| ▸ | S22 | A' | 0.363 | 5.626 eV |
| ▸ | S23 | A" | 0.000 | 5.626 eV |
| ▸ | S24 | A' | 0.024 | 5.662 eV |
| ▸ | S25 | A" | 0.001 | 5.698 eV |
| ▸ | S26 | A' | 0.012 | 5.720 eV |
| ▸ | S27 | A' | 0.015 | 5.757 eV |
| ▸ | S28 | A" | 0.001 | 5.779 eV |
| ▸ | S29 | A' | 0.125 | 5.900 eV |
| ▸ | S30 | A' | 0.102 | 5.931 eV |
| ▸ | S31 | A" | 0.000 | 5.985 eV |
| ▸ | S32 | A' | 0.033 | 6.065 eV |
| ▸ | S33 | A" | 0.000 | 6.085 eV |
| ▸ | S34 | A' | 0.044 | 6.151 eV |
| ▸ | S35 | A" | 0.000 | 6.177 eV |
| ▸ | S36 | A' | 0.247 | 6.208 eV |
| ▸ | S37 | A' | 0.067 | 6.271 eV |
| ▸ | S38 | A" | 0.001 | 6.277 eV |
| ▸ | S39 | A" | 0.001 | 6.326 eV |
| ▸ | S40 | A' | 0.485 | 6.369 eV |
| ▸ | S41 | A" | 0.000 | 6.372 eV |
| ▸ | S42 | A' | 0.020 | 6.433 eV |
| ▸ | S43 | A' | 0.024 | 6.451 eV |
| ▸ | S44 | A' | 0.075 | 6.502 eV |
| ▸ | S45 | A' | 0.012 | 6.519 eV |
| ▸ | S46 | A" | 0.000 | 6.523 eV |
| ▸ | S47 | A' | 0.007 | 6.568 eV |
| ▸ | S48 | A" | 0.000 | 6.608 eV |
| ▸ | S49 | A' | 0.002 | 6.655 eV |
| ▸ | S50 | A" | 0.000 | 6.669 eV |
| ▸ | S51 | A' | 0.072 | 6.692 eV |
| ▸ | S52 | A" | 0.001 | 6.713 eV |
| ▸ | S53 | A" | 0.000 | 6.742 eV |
| ▸ | S54 | A' | 0.016 | 6.753 eV |
| ▸ | S55 | A" | 0.000 | 6.758 eV |
| ▸ | S56 | A' | 0.025 | 6.790 eV |
| ▸ | S57 | A' | 0.011 | 6.832 eV |
| ▸ | S58 | A" | 0.001 | 6.836 eV |
| ▸ | S59 | A" | 0.001 | 6.844 eV |
| ▸ | S60 | A" | 0.000 | 6.865 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -209297.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:50:25
Added 2026-09-15 09:25:04
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 CID141655044
PubChem CID 141655044
Formula C26H9F3S4Se2
Mass 664.5 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 |
|---|---|---|---|---|---|---|---|
| 2232 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix