TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.817 | 3.415 eV |
| ▸ | S2 | A' | 0.727 | 3.839 eV |
| ▸ | S3 | A' | 0.019 | 4.012 eV |
| ▸ | S4 | A' | 0.004 | 4.157 eV |
| ▸ | S5 | A' | 0.004 | 4.470 eV |
| ▸ | S6 | A' | 0.112 | 4.500 eV |
| ▸ | S7 | A' | 0.060 | 4.582 eV |
| ▸ | S8 | A' | 0.353 | 4.658 eV |
| ▸ | S9 | A' | 0.017 | 4.720 eV |
| ▸ | S10 | A" | 0.000 | 4.728 eV |
| ▸ | S11 | A' | 0.212 | 4.845 eV |
| ▸ | S12 | A" | 0.000 | 4.900 eV |
| ▸ | S13 | A' | 0.321 | 5.041 eV |
| ▸ | S14 | A' | 0.043 | 5.082 eV |
| ▸ | S15 | A' | 0.022 | 5.150 eV |
| ▸ | S16 | A" | 0.000 | 5.216 eV |
| ▸ | S17 | A' | 0.028 | 5.247 eV |
| ▸ | S18 | A' | 0.022 | 5.282 eV |
| ▸ | S19 | A" | 0.000 | 5.303 eV |
| ▸ | S20 | A" | 0.000 | 5.311 eV |
| ▸ | S21 | A' | 0.189 | 5.369 eV |
| ▸ | S22 | A" | 0.000 | 5.394 eV |
| ▸ | S23 | A" | 0.000 | 5.423 eV |
| ▸ | S24 | A' | 0.161 | 5.449 eV |
| ▸ | S25 | A' | 0.138 | 5.541 eV |
| ▸ | S26 | A' | 0.057 | 5.601 eV |
| ▸ | S27 | A" | 0.000 | 5.626 eV |
| ▸ | S28 | A' | 0.354 | 5.660 eV |
| ▸ | S29 | A" | 0.000 | 5.662 eV |
| ▸ | S30 | A' | 0.319 | 5.675 eV |
| ▸ | S31 | A' | 0.020 | 5.722 eV |
| ▸ | S32 | A' | 0.075 | 5.783 eV |
| ▸ | S33 | A' | 0.054 | 5.824 eV |
| ▸ | S34 | A" | 0.000 | 5.829 eV |
| ▸ | S35 | A" | 0.000 | 5.864 eV |
| ▸ | S36 | A' | 0.360 | 5.865 eV |
| ▸ | S37 | A' | 0.269 | 5.977 eV |
| ▸ | S38 | A' | 0.051 | 6.013 eV |
| ▸ | S39 | A" | 0.000 | 6.078 eV |
| ▸ | S40 | A' | 0.179 | 6.079 eV |
| ▸ | S41 | A' | 0.267 | 6.112 eV |
| ▸ | S42 | A' | 0.000 | 6.168 eV |
| ▸ | S43 | A' | 0.059 | 6.220 eV |
| ▸ | S44 | A' | 0.005 | 6.251 eV |
| ▸ | S45 | A' | 0.095 | 6.264 eV |
| ▸ | S46 | A' | 0.153 | 6.312 eV |
| ▸ | S47 | A' | 0.237 | 6.346 eV |
| ▸ | S48 | A" | 0.000 | 6.414 eV |
| ▸ | S49 | A' | 0.001 | 6.446 eV |
| ▸ | S50 | A' | 0.109 | 6.459 eV |
| ▸ | S51 | A' | 0.002 | 6.467 eV |
| ▸ | S52 | A" | 0.001 | 6.470 eV |
| ▸ | S53 | A' | 0.005 | 6.477 eV |
| ▸ | S54 | A" | 0.000 | 6.533 eV |
| ▸ | S55 | A' | 0.023 | 6.543 eV |
| ▸ | S56 | A' | 0.003 | 6.586 eV |
| ▸ | S57 | A" | 0.001 | 6.619 eV |
| ▸ | S58 | A" | 0.002 | 6.640 eV |
| ▸ | S59 | A' | 0.089 | 6.647 eV |
| ▸ | S60 | A" | 0.001 | 6.669 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -163140.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 14:43:05
Added 2026-09-15 09:55:01
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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 CID162714704
PubChem CID 162714704
Formula C34H13F3S5Se
Mass 717.7 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2263 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix