TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.122 | 3.182 eV |
| ▸ | S2 | A1 | 0.007 | 4.413 eV |
| ▸ | S3 | B2 | 0.266 | 4.521 eV |
| ▸ | S4 | A1 | 0.001 | 4.668 eV |
| ▸ | S5 | A2 | 0.000 | 4.855 eV |
| ▸ | S6 | B2 | 0.201 | 5.170 eV |
| ▸ | S7 | A1 | 0.013 | 5.310 eV |
| ▸ | S8 | B2 | 0.085 | 5.406 eV |
| ▸ | S9 | A1 | 0.196 | 5.557 eV |
| ▸ | S10 | B1 | 0.000 | 5.570 eV |
| ▸ | S11 | A2 | 0.000 | 5.643 eV |
| ▸ | S12 | B2 | 0.000 | 5.712 eV |
| ▸ | S13 | B1 | 0.000 | 5.722 eV |
| ▸ | S14 | A1 | 0.009 | 6.007 eV |
| ▸ | S15 | B2 | 0.005 | 6.093 eV |
| ▸ | S16 | A1 | 0.017 | 6.287 eV |
| ▸ | S17 | A2 | 0.000 | 6.292 eV |
| ▸ | S18 | A2 | 0.000 | 6.369 eV |
| ▸ | S19 | B2 | 0.003 | 6.404 eV |
| ▸ | S20 | B1 | 0.000 | 6.431 eV |
| ▸ | S21 | B1 | 0.000 | 6.454 eV |
| ▸ | S22 | A2 | 0.000 | 6.463 eV |
| ▸ | S23 | A1 | 0.023 | 6.484 eV |
| ▸ | S24 | B2 | 0.189 | 6.507 eV |
| ▸ | S25 | A2 | 0.000 | 6.528 eV |
| ▸ | S26 | B1 | 0.000 | 6.598 eV |
| ▸ | S27 | A1 | 0.040 | 6.694 eV |
| ▸ | S28 | B2 | 0.057 | 6.778 eV |
| ▸ | S29 | A2 | 0.000 | 6.848 eV |
| ▸ | S30 | A1 | 0.002 | 6.879 eV |
| ▸ | S31 | B1 | 0.000 | 6.919 eV |
| ▸ | S32 | B1 | 0.000 | 6.965 eV |
| ▸ | S33 | B1 | 0.008 | 7.029 eV |
| ▸ | S34 | A2 | 0.000 | 7.103 eV |
| ▸ | S35 | A2 | 0.000 | 7.150 eV |
| ▸ | S36 | B2 | 0.102 | 7.201 eV |
| ▸ | S37 | A1 | 0.021 | 7.222 eV |
| ▸ | S38 | A2 | 0.000 | 7.256 eV |
| ▸ | S39 | B2 | 0.021 | 7.263 eV |
| ▸ | S40 | A2 | 0.000 | 7.299 eV |
| ▸ | S41 | B2 | 0.026 | 7.334 eV |
| ▸ | S42 | A1 | 0.008 | 7.366 eV |
| ▸ | S43 | A1 | 0.035 | 7.374 eV |
| ▸ | S44 | B1 | 0.000 | 7.457 eV |
| ▸ | S45 | B1 | 0.001 | 7.485 eV |
| ▸ | S46 | B1 | 0.000 | 7.507 eV |
| ▸ | S47 | A2 | 0.000 | 7.564 eV |
| ▸ | S48 | A2 | 0.000 | 7.572 eV |
| ▸ | S49 | B1 | 0.006 | 7.573 eV |
| ▸ | S50 | A1 | 0.374 | 7.654 eV |
| ▸ | S51 | B2 | 0.077 | 7.657 eV |
| ▸ | S52 | B1 | 0.000 | 7.702 eV |
| ▸ | S53 | A1 | 0.076 | 7.703 eV |
| ▸ | S54 | A2 | 0.000 | 7.704 eV |
| ▸ | S55 | B2 | 0.000 | 7.789 eV |
| ▸ | S56 | A2 | 0.000 | 7.843 eV |
| ▸ | S57 | B1 | 0.001 | 7.914 eV |
| ▸ | S58 | A2 | 0.000 | 7.917 eV |
| ▸ | S59 | A2 | 0.000 | 7.949 eV |
| ▸ | S60 | B2 | 0.103 | 7.956 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -66524.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:26:40
Added 2026-09-14 08:26:13
Legacy ID None
System
Full Name 2,6-Di(2-thienyl)-4,4-difluoro-4H-cyclopenta[2,1-b:3,4-b']dithiophene
Short Name CID57879116
PubChem CID 57879116
Formula C17H8F2S4
Mass 378.5 u
Point Group C2v
Orientation yz
Aliases 7,7-difluoro-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),4,9-tetraene
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 |
|---|---|---|---|---|---|---|---|
| 1969 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix