TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.952 | 3.862 eV |
| ▸ | S2 | A' | 0.371 | 3.953 eV |
| ▸ | S3 | A' | 0.037 | 3.962 eV |
| ▸ | S4 | A' | 0.075 | 4.078 eV |
| ▸ | S5 | A' | 2.494 | 4.098 eV |
| ▸ | S6 | A" | 0.000 | 4.140 eV |
| ▸ | S7 | A' | 0.012 | 4.516 eV |
| ▸ | S8 | A' | 0.052 | 4.555 eV |
| ▸ | S9 | A' | 0.038 | 4.626 eV |
| ▸ | S10 | A" | 0.000 | 4.634 eV |
| ▸ | S11 | A' | 0.368 | 4.672 eV |
| ▸ | S12 | A" | 0.000 | 4.740 eV |
| ▸ | S13 | A' | 0.026 | 4.828 eV |
| ▸ | S14 | A" | 0.000 | 4.908 eV |
| ▸ | S15 | A' | 0.060 | 4.911 eV |
| ▸ | S16 | A" | 0.000 | 5.000 eV |
| ▸ | S17 | A' | 0.099 | 5.113 eV |
| ▸ | S18 | A' | 0.233 | 5.197 eV |
| ▸ | S19 | A' | 0.056 | 5.237 eV |
| ▸ | S20 | A" | 0.000 | 5.296 eV |
| ▸ | S21 | A' | 0.001 | 5.297 eV |
| ▸ | S22 | A" | 0.000 | 5.316 eV |
| ▸ | S23 | A' | 0.206 | 5.337 eV |
| ▸ | S24 | A' | 0.129 | 5.390 eV |
| ▸ | S25 | A" | 0.000 | 5.391 eV |
| ▸ | S26 | A' | 0.039 | 5.496 eV |
| ▸ | S27 | A' | 0.185 | 5.546 eV |
| ▸ | S28 | A' | 0.055 | 5.606 eV |
| ▸ | S29 | A' | 0.023 | 5.647 eV |
| ▸ | S30 | A" | 0.000 | 5.648 eV |
| ▸ | S31 | A" | 0.000 | 5.687 eV |
| ▸ | S32 | A' | 0.034 | 5.710 eV |
| ▸ | S33 | A' | 0.022 | 5.764 eV |
| ▸ | S34 | A' | 0.003 | 5.851 eV |
| ▸ | S35 | A" | 0.000 | 5.882 eV |
| ▸ | S36 | A' | 0.075 | 5.911 eV |
| ▸ | S37 | A' | 0.012 | 5.984 eV |
| ▸ | S38 | A" | 0.000 | 6.003 eV |
| ▸ | S39 | A' | 0.035 | 6.006 eV |
| ▸ | S40 | A' | 0.001 | 6.022 eV |
| ▸ | S41 | A" | 0.000 | 6.053 eV |
| ▸ | S42 | A' | 0.003 | 6.101 eV |
| ▸ | S43 | A' | 0.023 | 6.144 eV |
| ▸ | S44 | A' | 0.019 | 6.175 eV |
| ▸ | S45 | A" | 0.000 | 6.182 eV |
| ▸ | S46 | A' | 0.015 | 6.212 eV |
| ▸ | S47 | A' | 0.011 | 6.237 eV |
| ▸ | S48 | A' | 0.052 | 6.251 eV |
| ▸ | S49 | A' | 0.140 | 6.290 eV |
| ▸ | S50 | A' | 0.298 | 6.346 eV |
| ▸ | S51 | A' | 0.008 | 6.386 eV |
| ▸ | S52 | A" | 0.000 | 6.405 eV |
| ▸ | S53 | A' | 0.013 | 6.408 eV |
| ▸ | S54 | A" | 0.000 | 6.422 eV |
| ▸ | S55 | A' | 0.124 | 6.429 eV |
| ▸ | S56 | A" | 0.000 | 6.445 eV |
| ▸ | S57 | A' | 0.001 | 6.482 eV |
| ▸ | S58 | A' | 0.024 | 6.495 eV |
| ▸ | S59 | A" | 0.002 | 6.564 eV |
| ▸ | S60 | A' | 0.006 | 6.564 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -217657.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 18:21:17
Added 2026-09-15 09:32:25
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-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 CID141655058
PubChem CID 141655058
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 |
|---|---|---|---|---|---|---|---|
| 2241 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix