TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.448 | 3.980 eV |
| ▸ | S2 | A' | 0.003 | 4.007 eV |
| ▸ | S3 | A' | 0.023 | 4.039 eV |
| ▸ | S4 | A" | 0.000 | 4.188 eV |
| ▸ | S5 | A' | 2.693 | 4.202 eV |
| ▸ | S6 | A' | 1.108 | 4.210 eV |
| ▸ | S7 | A" | 0.000 | 4.408 eV |
| ▸ | S8 | A" | 0.000 | 4.650 eV |
| ▸ | S9 | A' | 0.173 | 4.661 eV |
| ▸ | S10 | A' | 0.153 | 4.696 eV |
| ▸ | S11 | A" | 0.000 | 4.773 eV |
| ▸ | S12 | A" | 0.000 | 4.870 eV |
| ▸ | S13 | A' | 0.016 | 4.876 eV |
| ▸ | S14 | A' | 0.026 | 4.997 eV |
| ▸ | S15 | A' | 0.026 | 5.266 eV |
| ▸ | S16 | A' | 0.007 | 5.330 eV |
| ▸ | S17 | A' | 0.029 | 5.366 eV |
| ▸ | S18 | A" | 0.000 | 5.381 eV |
| ▸ | S19 | A' | 0.221 | 5.430 eV |
| ▸ | S20 | A' | 0.002 | 5.502 eV |
| ▸ | S21 | A' | 0.060 | 5.527 eV |
| ▸ | S22 | A" | 0.000 | 5.611 eV |
| ▸ | S23 | A' | 0.001 | 5.632 eV |
| ▸ | S24 | A" | 0.000 | 5.644 eV |
| ▸ | S25 | A' | 0.008 | 5.647 eV |
| ▸ | S26 | A' | 0.177 | 5.688 eV |
| ▸ | S27 | A" | 0.001 | 5.782 eV |
| ▸ | S28 | A' | 0.090 | 5.797 eV |
| ▸ | S29 | A' | 0.026 | 5.868 eV |
| ▸ | S30 | A" | 0.000 | 5.899 eV |
| ▸ | S31 | A' | 0.002 | 5.939 eV |
| ▸ | S32 | A" | 0.000 | 5.969 eV |
| ▸ | S33 | A' | 0.001 | 6.033 eV |
| ▸ | S34 | A' | 0.034 | 6.078 eV |
| ▸ | S35 | A" | 0.001 | 6.093 eV |
| ▸ | S36 | A" | 0.000 | 6.124 eV |
| ▸ | S37 | A' | 0.091 | 6.144 eV |
| ▸ | S38 | A" | 0.000 | 6.148 eV |
| ▸ | S39 | A" | 0.000 | 6.218 eV |
| ▸ | S40 | A' | 0.026 | 6.247 eV |
| ▸ | S41 | A' | 0.002 | 6.278 eV |
| ▸ | S42 | A' | 0.009 | 6.457 eV |
| ▸ | S43 | A" | 0.000 | 6.460 eV |
| ▸ | S44 | A' | 0.009 | 6.479 eV |
| ▸ | S45 | A' | 0.035 | 6.520 eV |
| ▸ | S46 | A" | 0.001 | 6.529 eV |
| ▸ | S47 | A' | 0.303 | 6.558 eV |
| ▸ | S48 | A" | 0.001 | 6.572 eV |
| ▸ | S49 | A" | 0.001 | 6.616 eV |
| ▸ | S50 | A' | 0.039 | 6.627 eV |
| ▸ | S51 | A' | 0.023 | 6.672 eV |
| ▸ | S52 | A" | 0.000 | 6.677 eV |
| ▸ | S53 | A' | 0.125 | 6.718 eV |
| ▸ | S54 | A" | 0.001 | 6.725 eV |
| ▸ | S55 | A' | 0.004 | 6.738 eV |
| ▸ | S56 | A" | 0.002 | 6.738 eV |
| ▸ | S57 | A' | 0.051 | 6.792 eV |
| ▸ | S58 | A" | 0.002 | 6.799 eV |
| ▸ | S59 | A" | 0.000 | 6.856 eV |
| ▸ | S60 | A" | 0.000 | 6.860 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -209296.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:06:46
Added 2026-09-15 09:10:18
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene
Short Name CID141655007
PubChem CID 141655007
Formula C26H9F3S4Se2
Mass 664.5 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 |
|---|---|---|---|---|---|---|---|
| 2215 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix