TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.814 | 3.400 eV |
| ▸ | S2 | Bu | 0.729 | 3.849 eV |
| ▸ | S3 | Ag | 0.000 | 4.014 eV |
| ▸ | S4 | Ag | 0.000 | 4.158 eV |
| ▸ | S5 | Bu | 0.113 | 4.333 eV |
| ▸ | S6 | Ag | 0.000 | 4.342 eV |
| ▸ | S7 | Ag | 0.000 | 4.549 eV |
| ▸ | S8 | Bu | 0.479 | 4.636 eV |
| ▸ | S9 | Ag | 0.000 | 4.728 eV |
| ▸ | S10 | Bg | 0.000 | 4.755 eV |
| ▸ | S11 | Au | 0.000 | 4.755 eV |
| ▸ | S12 | Bg | 0.000 | 4.814 eV |
| ▸ | S13 | Bu | 0.241 | 4.894 eV |
| ▸ | S14 | Bu | 0.402 | 5.012 eV |
| ▸ | S15 | Bu | 0.091 | 5.091 eV |
| ▸ | S16 | Ag | 0.000 | 5.127 eV |
| ▸ | S17 | Au | 0.000 | 5.193 eV |
| ▸ | S18 | Ag | 0.000 | 5.212 eV |
| ▸ | S19 | Bg | 0.000 | 5.232 eV |
| ▸ | S20 | Au | 0.000 | 5.234 eV |
| ▸ | S21 | Bg | 0.000 | 5.275 eV |
| ▸ | S22 | Bu | 0.128 | 5.302 eV |
| ▸ | S23 | Ag | 0.000 | 5.370 eV |
| ▸ | S24 | Bu | 0.146 | 5.423 eV |
| ▸ | S25 | Au | 0.000 | 5.431 eV |
| ▸ | S26 | Ag | 0.000 | 5.500 eV |
| ▸ | S27 | Bu | 0.030 | 5.532 eV |
| ▸ | S28 | Bg | 0.000 | 5.617 eV |
| ▸ | S29 | Bu | 0.423 | 5.657 eV |
| ▸ | S30 | Ag | 0.000 | 5.659 eV |
| ▸ | S31 | Bu | 0.540 | 5.711 eV |
| ▸ | S32 | Ag | 0.000 | 5.726 eV |
| ▸ | S33 | Au | 0.000 | 5.789 eV |
| ▸ | S34 | Bu | 0.467 | 5.792 eV |
| ▸ | S35 | Ag | 0.000 | 5.847 eV |
| ▸ | S36 | Bg | 0.000 | 5.881 eV |
| ▸ | S37 | Ag | 0.000 | 5.885 eV |
| ▸ | S38 | Bu | 0.015 | 5.973 eV |
| ▸ | S39 | Ag | 0.000 | 5.982 eV |
| ▸ | S40 | Bu | 0.271 | 6.031 eV |
| ▸ | S41 | Au | 0.000 | 6.108 eV |
| ▸ | S42 | Bu | 0.431 | 6.123 eV |
| ▸ | S43 | Ag | 0.000 | 6.180 eV |
| ▸ | S44 | Ag | 0.000 | 6.226 eV |
| ▸ | S45 | Ag | 0.000 | 6.288 eV |
| ▸ | S46 | Bu | 0.125 | 6.296 eV |
| ▸ | S47 | Bu | 0.096 | 6.318 eV |
| ▸ | S48 | Bg | 0.000 | 6.347 eV |
| ▸ | S49 | Au | 0.001 | 6.353 eV |
| ▸ | S50 | Au | 0.003 | 6.387 eV |
| ▸ | S51 | Bu | 0.427 | 6.406 eV |
| ▸ | S52 | Bu | 0.036 | 6.414 eV |
| ▸ | S53 | Ag | 0.000 | 6.446 eV |
| ▸ | S54 | Bg | 0.000 | 6.461 eV |
| ▸ | S55 | Ag | 0.000 | 6.461 eV |
| ▸ | S56 | Ag | 0.000 | 6.515 eV |
| ▸ | S57 | Bu | 0.002 | 6.591 eV |
| ▸ | S58 | Au | 0.001 | 6.618 eV |
| ▸ | S59 | Bg | 0.000 | 6.619 eV |
| ▸ | S60 | Ag | 0.000 | 6.642 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -220358.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 20:00:58
Added 2026-09-15 09:01:58
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[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 CID141654992
PubChem CID 141654992
Formula C34H12F4S4Se2
Mass 782.6 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2205 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix