TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.845 | 3.405 eV |
| ▸ | S2 | A' | 0.740 | 3.831 eV |
| ▸ | S3 | A' | 0.004 | 3.972 eV |
| ▸ | S4 | A' | 0.000 | 4.143 eV |
| ▸ | S5 | A' | 0.003 | 4.469 eV |
| ▸ | S6 | A' | 0.095 | 4.490 eV |
| ▸ | S7 | A' | 0.053 | 4.571 eV |
| ▸ | S8 | A" | 0.000 | 4.579 eV |
| ▸ | S9 | A' | 0.271 | 4.637 eV |
| ▸ | S10 | A' | 0.004 | 4.712 eV |
| ▸ | S11 | A" | 0.000 | 4.746 eV |
| ▸ | S12 | A' | 0.296 | 4.780 eV |
| ▸ | S13 | A" | 0.000 | 4.933 eV |
| ▸ | S14 | A' | 0.322 | 5.034 eV |
| ▸ | S15 | A' | 0.007 | 5.075 eV |
| ▸ | S16 | A' | 0.014 | 5.130 eV |
| ▸ | S17 | A" | 0.000 | 5.196 eV |
| ▸ | S18 | A' | 0.008 | 5.221 eV |
| ▸ | S19 | A' | 0.010 | 5.246 eV |
| ▸ | S20 | A" | 0.000 | 5.308 eV |
| ▸ | S21 | A" | 0.000 | 5.313 eV |
| ▸ | S22 | A' | 0.078 | 5.339 eV |
| ▸ | S23 | A" | 0.000 | 5.404 eV |
| ▸ | S24 | A" | 0.000 | 5.411 eV |
| ▸ | S25 | A' | 0.212 | 5.419 eV |
| ▸ | S26 | A' | 0.348 | 5.496 eV |
| ▸ | S27 | A' | 0.045 | 5.571 eV |
| ▸ | S28 | A' | 0.363 | 5.622 eV |
| ▸ | S29 | A" | 0.000 | 5.633 eV |
| ▸ | S30 | A' | 0.244 | 5.651 eV |
| ▸ | S31 | A' | 0.017 | 5.687 eV |
| ▸ | S32 | A" | 0.000 | 5.695 eV |
| ▸ | S33 | A' | 0.056 | 5.766 eV |
| ▸ | S34 | A' | 0.009 | 5.795 eV |
| ▸ | S35 | A" | 0.000 | 5.839 eV |
| ▸ | S36 | A' | 0.327 | 5.853 eV |
| ▸ | S37 | A' | 0.279 | 5.952 eV |
| ▸ | S38 | A' | 0.018 | 5.988 eV |
| ▸ | S39 | A" | 0.000 | 6.049 eV |
| ▸ | S40 | A' | 0.193 | 6.068 eV |
| ▸ | S41 | A' | 0.339 | 6.099 eV |
| ▸ | S42 | A' | 0.005 | 6.134 eV |
| ▸ | S43 | A' | 0.090 | 6.197 eV |
| ▸ | S44 | A' | 0.073 | 6.233 eV |
| ▸ | S45 | A' | 0.192 | 6.251 eV |
| ▸ | S46 | A" | 0.001 | 6.259 eV |
| ▸ | S47 | A' | 0.091 | 6.278 eV |
| ▸ | S48 | A' | 0.132 | 6.325 eV |
| ▸ | S49 | A" | 0.001 | 6.350 eV |
| ▸ | S50 | A' | 0.009 | 6.384 eV |
| ▸ | S51 | A' | 0.027 | 6.396 eV |
| ▸ | S52 | A" | 0.000 | 6.422 eV |
| ▸ | S53 | A' | 0.036 | 6.432 eV |
| ▸ | S54 | A' | 0.000 | 6.465 eV |
| ▸ | S55 | A" | 0.000 | 6.480 eV |
| ▸ | S56 | A" | 0.001 | 6.500 eV |
| ▸ | S57 | A' | 0.030 | 6.508 eV |
| ▸ | S58 | A' | 0.007 | 6.566 eV |
| ▸ | S59 | A' | 0.002 | 6.612 eV |
| ▸ | S60 | A' | 0.078 | 6.654 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -217657.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 18:06:50
Added 2026-09-15 09:16:51
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-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 CID141655025
PubChem CID 141655025
Formula C34H13F3S4Se2
Mass 764.7 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 |
|---|---|---|---|---|---|---|---|
| 2223 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix