TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.207 | 4.071 eV |
| ▸ | S2 | Bu | 0.294 | 4.313 eV |
| ▸ | S3 | Ag | 0.000 | 4.406 eV |
| ▸ | S4 | Ag | 0.000 | 4.704 eV |
| ▸ | S5 | Bg | 0.000 | 4.903 eV |
| ▸ | S6 | Bu | 2.119 | 5.014 eV |
| ▸ | S7 | Bg | 0.000 | 5.145 eV |
| ▸ | S8 | Au | 0.000 | 5.157 eV |
| ▸ | S9 | Bu | 0.150 | 5.273 eV |
| ▸ | S10 | Au | 0.000 | 5.316 eV |
| ▸ | S11 | Ag | 0.000 | 5.389 eV |
| ▸ | S12 | Ag | 0.000 | 5.465 eV |
| ▸ | S13 | Bu | 0.044 | 5.514 eV |
| ▸ | S14 | Bg | 0.000 | 5.556 eV |
| ▸ | S15 | Au | 0.001 | 5.564 eV |
| ▸ | S16 | Ag | 0.000 | 5.567 eV |
| ▸ | S17 | Bg | 0.000 | 5.592 eV |
| ▸ | S18 | Bu | 0.851 | 5.598 eV |
| ▸ | S19 | Bg | 0.000 | 5.670 eV |
| ▸ | S20 | Au | 0.000 | 5.729 eV |
| ▸ | S21 | Bu | 0.119 | 5.770 eV |
| ▸ | S22 | Bg | 0.000 | 5.843 eV |
| ▸ | S23 | Au | 0.000 | 5.849 eV |
| ▸ | S24 | Ag | 0.000 | 5.899 eV |
| ▸ | S25 | Au | 0.000 | 5.992 eV |
| ▸ | S26 | Ag | 0.000 | 6.054 eV |
| ▸ | S27 | Bu | 0.034 | 6.166 eV |
| ▸ | S28 | Bu | 0.038 | 6.181 eV |
| ▸ | S29 | Bg | 0.000 | 6.190 eV |
| ▸ | S30 | Ag | 0.000 | 6.193 eV |
| ▸ | S31 | Au | 0.000 | 6.218 eV |
| ▸ | S32 | Ag | 0.000 | 6.230 eV |
| ▸ | S33 | Au | 0.003 | 6.307 eV |
| ▸ | S34 | Bg | 0.000 | 6.319 eV |
| ▸ | S35 | Ag | 0.000 | 6.386 eV |
| ▸ | S36 | Bu | 0.031 | 6.395 eV |
| ▸ | S37 | Ag | 0.000 | 6.423 eV |
| ▸ | S38 | Bg | 0.000 | 6.444 eV |
| ▸ | S39 | Au | 0.002 | 6.473 eV |
| ▸ | S40 | Bu | 0.232 | 6.482 eV |
| ▸ | S41 | Au | 0.004 | 6.494 eV |
| ▸ | S42 | Bg | 0.000 | 6.503 eV |
| ▸ | S43 | Ag | 0.000 | 6.534 eV |
| ▸ | S44 | Bu | 0.013 | 6.539 eV |
| ▸ | S45 | Ag | 0.000 | 6.575 eV |
| ▸ | S46 | Bu | 0.077 | 6.582 eV |
| ▸ | S47 | Bu | 0.102 | 6.619 eV |
| ▸ | S48 | Ag | 0.000 | 6.628 eV |
| ▸ | S49 | Bg | 0.000 | 6.631 eV |
| ▸ | S50 | Bg | 0.000 | 6.698 eV |
| ▸ | S51 | Au | 0.002 | 6.701 eV |
| ▸ | S52 | Ag | 0.000 | 6.766 eV |
| ▸ | S53 | Au | 0.000 | 6.783 eV |
| ▸ | S54 | Bu | 0.108 | 6.787 eV |
| ▸ | S55 | Ag | 0.000 | 6.863 eV |
| ▸ | S56 | Bu | 0.042 | 6.879 eV |
| ▸ | S57 | Au | 0.002 | 6.902 eV |
| ▸ | S58 | Bu | 0.538 | 6.989 eV |
| ▸ | S59 | Au | 0.002 | 6.991 eV |
| ▸ | S60 | Bg | 0.000 | 6.991 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -82242.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:06:35
Added 2026-09-15 08:02:49
Legacy ID None
System
Full Name 6,17-Difluoro-5,16-dimethyl-9,20-diphenyl-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID126758144
PubChem CID 126758144
Formula C32H18F2S4
Mass 568.7 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2142 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix