TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.882 | 3.377 eV |
| ▸ | S2 | A' | 0.690 | 3.826 eV |
| ▸ | S3 | A' | 0.012 | 3.936 eV |
| ▸ | S4 | A' | 0.017 | 4.121 eV |
| ▸ | S5 | A" | 0.000 | 4.138 eV |
| ▸ | S6 | A' | 0.033 | 4.326 eV |
| ▸ | S7 | A' | 0.069 | 4.348 eV |
| ▸ | S8 | A" | 0.000 | 4.486 eV |
| ▸ | S9 | A' | 0.039 | 4.518 eV |
| ▸ | S10 | A" | 0.000 | 4.588 eV |
| ▸ | S11 | A" | 0.000 | 4.618 eV |
| ▸ | S12 | A' | 0.272 | 4.633 eV |
| ▸ | S13 | A' | 0.024 | 4.696 eV |
| ▸ | S14 | A" | 0.000 | 4.763 eV |
| ▸ | S15 | A' | 0.213 | 4.769 eV |
| ▸ | S16 | A" | 0.000 | 4.877 eV |
| ▸ | S17 | A' | 0.372 | 5.000 eV |
| ▸ | S18 | A' | 0.001 | 5.051 eV |
| ▸ | S19 | A' | 0.008 | 5.108 eV |
| ▸ | S20 | A' | 0.038 | 5.173 eV |
| ▸ | S21 | A" | 0.000 | 5.180 eV |
| ▸ | S22 | A' | 0.009 | 5.195 eV |
| ▸ | S23 | A" | 0.000 | 5.246 eV |
| ▸ | S24 | A' | 0.011 | 5.291 eV |
| ▸ | S25 | A' | 0.165 | 5.375 eV |
| ▸ | S26 | A" | 0.000 | 5.395 eV |
| ▸ | S27 | A' | 0.310 | 5.466 eV |
| ▸ | S28 | A' | 0.179 | 5.505 eV |
| ▸ | S29 | A" | 0.000 | 5.581 eV |
| ▸ | S30 | A' | 0.489 | 5.583 eV |
| ▸ | S31 | A' | 0.034 | 5.614 eV |
| ▸ | S32 | A' | 0.110 | 5.647 eV |
| ▸ | S33 | A' | 0.101 | 5.703 eV |
| ▸ | S34 | A' | 0.270 | 5.746 eV |
| ▸ | S35 | A' | 0.021 | 5.766 eV |
| ▸ | S36 | A" | 0.000 | 5.768 eV |
| ▸ | S37 | A' | 0.027 | 5.876 eV |
| ▸ | S38 | A" | 0.000 | 5.907 eV |
| ▸ | S39 | A' | 0.044 | 5.938 eV |
| ▸ | S40 | A' | 0.201 | 5.948 eV |
| ▸ | S41 | A' | 0.172 | 5.987 eV |
| ▸ | S42 | A" | 0.000 | 6.049 eV |
| ▸ | S43 | A' | 0.123 | 6.052 eV |
| ▸ | S44 | A' | 0.135 | 6.116 eV |
| ▸ | S45 | A" | 0.001 | 6.194 eV |
| ▸ | S46 | A' | 0.004 | 6.195 eV |
| ▸ | S47 | A" | 0.001 | 6.219 eV |
| ▸ | S48 | A' | 0.086 | 6.227 eV |
| ▸ | S49 | A" | 0.001 | 6.250 eV |
| ▸ | S50 | A' | 0.111 | 6.252 eV |
| ▸ | S51 | A' | 0.448 | 6.281 eV |
| ▸ | S52 | A" | 0.000 | 6.306 eV |
| ▸ | S53 | A' | 0.049 | 6.327 eV |
| ▸ | S54 | A" | 0.000 | 6.332 eV |
| ▸ | S55 | A" | 0.000 | 6.371 eV |
| ▸ | S56 | A' | 0.052 | 6.371 eV |
| ▸ | S57 | A' | 0.068 | 6.388 eV |
| ▸ | S58 | A' | 0.010 | 6.433 eV |
| ▸ | S59 | A' | 0.005 | 6.454 eV |
| ▸ | S60 | A" | 0.000 | 6.491 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -326691.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 23:35:52
Added 2026-09-15 09:26:29
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 CID141655049
PubChem CID 141655049
Formula C34H13F3S2Se4
Mass 858.5 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 |
|---|---|---|---|---|---|---|---|
| 2234 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix