TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.863 | 3.660 eV |
| ▸ | S2 | — | 0.282 | 3.783 eV |
| ▸ | S3 | — | 0.036 | 3.885 eV |
| ▸ | S4 | — | 0.313 | 3.965 eV |
| ▸ | S5 | — | 0.027 | 4.009 eV |
| ▸ | S6 | — | 0.169 | 4.049 eV |
| ▸ | S7 | — | 0.851 | 4.105 eV |
| ▸ | S8 | — | 0.097 | 4.412 eV |
| ▸ | S9 | — | 2.345 | 4.425 eV |
| ▸ | S10 | — | 0.009 | 4.662 eV |
| ▸ | S11 | — | 0.053 | 4.701 eV |
| ▸ | S12 | — | 0.004 | 4.714 eV |
| ▸ | S13 | — | 0.001 | 4.795 eV |
| ▸ | S14 | — | 0.001 | 4.831 eV |
| ▸ | S15 | — | 0.099 | 4.956 eV |
| ▸ | S16 | — | 0.000 | 5.008 eV |
| ▸ | S17 | — | 0.002 | 5.048 eV |
| ▸ | S18 | — | 0.033 | 5.093 eV |
| ▸ | S19 | — | 0.034 | 5.099 eV |
| ▸ | S20 | — | 0.008 | 5.155 eV |
| ▸ | S21 | — | 0.198 | 5.183 eV |
| ▸ | S22 | — | 0.035 | 5.190 eV |
| ▸ | S23 | — | 0.003 | 5.229 eV |
| ▸ | S24 | — | 0.010 | 5.261 eV |
| ▸ | S25 | — | 0.004 | 5.323 eV |
| ▸ | S26 | — | 0.001 | 5.371 eV |
| ▸ | S27 | — | 0.183 | 5.405 eV |
| ▸ | S28 | — | 0.083 | 5.451 eV |
| ▸ | S29 | — | 0.005 | 5.485 eV |
| ▸ | S30 | — | 0.000 | 5.507 eV |
| ▸ | S31 | — | 0.011 | 5.574 eV |
| ▸ | S32 | — | 0.002 | 5.578 eV |
| ▸ | S33 | — | 0.028 | 5.613 eV |
| ▸ | S34 | — | 0.002 | 5.622 eV |
| ▸ | S35 | — | 0.039 | 5.648 eV |
| ▸ | S36 | — | 0.019 | 5.703 eV |
| ▸ | S37 | — | 0.000 | 5.724 eV |
| ▸ | S38 | — | 0.092 | 5.738 eV |
| ▸ | S39 | — | 0.040 | 5.770 eV |
| ▸ | S40 | — | 0.143 | 5.802 eV |
| ▸ | S41 | — | 0.004 | 5.815 eV |
| ▸ | S42 | — | 0.251 | 5.852 eV |
| ▸ | S43 | — | 0.017 | 5.873 eV |
| ▸ | S44 | — | 0.084 | 5.891 eV |
| ▸ | S45 | — | 0.036 | 5.904 eV |
| ▸ | S46 | — | 0.019 | 5.922 eV |
| ▸ | S47 | — | 0.159 | 5.961 eV |
| ▸ | S48 | — | 0.000 | 6.040 eV |
| ▸ | S49 | — | 0.002 | 6.042 eV |
| ▸ | S50 | — | 0.027 | 6.077 eV |
| ▸ | S51 | — | 0.729 | 6.116 eV |
| ▸ | S52 | — | 0.024 | 6.162 eV |
| ▸ | S53 | — | 0.004 | 6.182 eV |
| ▸ | S54 | — | 0.067 | 6.210 eV |
| ▸ | S55 | — | 0.844 | 6.224 eV |
| ▸ | S56 | — | 0.210 | 6.247 eV |
| ▸ | S57 | — | 0.035 | 6.269 eV |
| ▸ | S58 | — | 0.071 | 6.308 eV |
| ▸ | S59 | — | 0.055 | 6.361 eV |
| ▸ | S60 | — | 0.083 | 6.398 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 17:41:33
Added 2026-09-15 08:37:54
Legacy ID None
System
Full Name 6,17-Bis(3-fluorobenzo[f][1]benzothiol-2-yl)-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 CID138554458
PubChem CID 138554458
Formula C42H18F2S6
Mass 753.0 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2179 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix