TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 3.475 | 3.290 eV |
| ▸ | S2 | Ag | 0.000 | 3.712 eV |
| ▸ | S3 | Bu | 0.515 | 3.811 eV |
| ▸ | S4 | Bu | 0.304 | 3.930 eV |
| ▸ | S5 | Ag | 0.000 | 4.027 eV |
| ▸ | S6 | Ag | 0.000 | 4.097 eV |
| ▸ | S7 | Bu | 0.130 | 4.248 eV |
| ▸ | S8 | Ag | 0.000 | 4.388 eV |
| ▸ | S9 | Ag | 0.000 | 4.492 eV |
| ▸ | S10 | Bg | 0.000 | 4.623 eV |
| ▸ | S11 | Au | 0.000 | 4.641 eV |
| ▸ | S12 | Bu | 1.067 | 4.687 eV |
| ▸ | S13 | Ag | 0.000 | 4.757 eV |
| ▸ | S14 | Bg | 0.000 | 4.794 eV |
| ▸ | S15 | Bu | 0.057 | 4.814 eV |
| ▸ | S16 | Bu | 0.800 | 4.903 eV |
| ▸ | S17 | Ag | 0.000 | 4.983 eV |
| ▸ | S18 | Bu | 0.016 | 5.008 eV |
| ▸ | S19 | Au | 0.000 | 5.056 eV |
| ▸ | S20 | Ag | 0.000 | 5.122 eV |
| ▸ | S21 | Bu | 0.210 | 5.126 eV |
| ▸ | S22 | Bg | 0.000 | 5.132 eV |
| ▸ | S23 | Ag | 0.000 | 5.188 eV |
| ▸ | S24 | Bu | 0.033 | 5.222 eV |
| ▸ | S25 | Bg | 0.000 | 5.321 eV |
| ▸ | S26 | Au | 0.000 | 5.336 eV |
| ▸ | S27 | Ag | 0.000 | 5.358 eV |
| ▸ | S28 | Bu | 0.029 | 5.391 eV |
| ▸ | S29 | Ag | 0.000 | 5.396 eV |
| ▸ | S30 | Au | 0.000 | 5.401 eV |
| ▸ | S31 | Ag | 0.000 | 5.516 eV |
| ▸ | S32 | Bu | 0.419 | 5.533 eV |
| ▸ | S33 | Bu | 0.016 | 5.587 eV |
| ▸ | S34 | Bg | 0.000 | 5.663 eV |
| ▸ | S35 | Ag | 0.000 | 5.680 eV |
| ▸ | S36 | Bu | 0.241 | 5.681 eV |
| ▸ | S37 | Ag | 0.000 | 5.703 eV |
| ▸ | S38 | Bu | 0.044 | 5.736 eV |
| ▸ | S39 | Bu | 1.803 | 5.747 eV |
| ▸ | S40 | Ag | 0.000 | 5.750 eV |
| ▸ | S41 | Bu | 0.087 | 5.812 eV |
| ▸ | S42 | Bu | 0.040 | 5.874 eV |
| ▸ | S43 | Ag | 0.000 | 5.907 eV |
| ▸ | S44 | Ag | 0.000 | 5.935 eV |
| ▸ | S45 | Ag | 0.000 | 5.946 eV |
| ▸ | S46 | Bu | 0.041 | 5.986 eV |
| ▸ | S47 | Au | 0.000 | 6.015 eV |
| ▸ | S48 | Ag | 0.000 | 6.070 eV |
| ▸ | S49 | Bu | 0.148 | 6.108 eV |
| ▸ | S50 | Ag | 0.000 | 6.137 eV |
| ▸ | S51 | Bu | 0.846 | 6.192 eV |
| ▸ | S52 | Au | 0.000 | 6.261 eV |
| ▸ | S53 | Bu | 0.122 | 6.265 eV |
| ▸ | S54 | Ag | 0.000 | 6.274 eV |
| ▸ | S55 | Bg | 0.000 | 6.276 eV |
| ▸ | S56 | Bu | 0.030 | 6.309 eV |
| ▸ | S57 | Ag | 0.000 | 6.351 eV |
| ▸ | S58 | Ag | 0.000 | 6.357 eV |
| ▸ | S59 | Au | 0.000 | 6.366 eV |
| ▸ | S60 | Bu | 0.591 | 6.391 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -114282.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:06:51
Added 2026-09-15 08:44:57
Legacy ID None
System
Full Name 6,17-Bis(3-fluorobenzo[f][1]benzothiol-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 CID138554459
PubChem CID 138554459
Formula C42H18F2S6
Mass 753.0 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 |
|---|---|---|---|---|---|---|---|
| 2186 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix