TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.849 | 3.428 eV |
| ▸ | S2 | A' | 0.707 | 3.872 eV |
| ▸ | S3 | A' | 0.005 | 4.041 eV |
| ▸ | S4 | A' | 0.007 | 4.181 eV |
| ▸ | S5 | A' | 0.055 | 4.490 eV |
| ▸ | S6 | A' | 0.082 | 4.524 eV |
| ▸ | S7 | A' | 0.043 | 4.598 eV |
| ▸ | S8 | A' | 0.381 | 4.673 eV |
| ▸ | S9 | A" | 0.000 | 4.739 eV |
| ▸ | S10 | A' | 0.006 | 4.752 eV |
| ▸ | S11 | A" | 0.000 | 4.867 eV |
| ▸ | S12 | A' | 0.057 | 4.937 eV |
| ▸ | S13 | A' | 0.386 | 5.048 eV |
| ▸ | S14 | A' | 0.044 | 5.113 eV |
| ▸ | S15 | A' | 0.009 | 5.153 eV |
| ▸ | S16 | A" | 0.000 | 5.183 eV |
| ▸ | S17 | A' | 0.081 | 5.249 eV |
| ▸ | S18 | A" | 0.000 | 5.304 eV |
| ▸ | S19 | A' | 0.009 | 5.323 eV |
| ▸ | S20 | A" | 0.000 | 5.330 eV |
| ▸ | S21 | A" | 0.000 | 5.341 eV |
| ▸ | S22 | A' | 0.036 | 5.398 eV |
| ▸ | S23 | A' | 0.205 | 5.473 eV |
| ▸ | S24 | A" | 0.000 | 5.519 eV |
| ▸ | S25 | A' | 0.628 | 5.582 eV |
| ▸ | S26 | A" | 0.000 | 5.607 eV |
| ▸ | S27 | A' | 0.011 | 5.632 eV |
| ▸ | S28 | A" | 0.000 | 5.646 eV |
| ▸ | S29 | A' | 0.024 | 5.702 eV |
| ▸ | S30 | A' | 0.327 | 5.720 eV |
| ▸ | S31 | A' | 0.019 | 5.778 eV |
| ▸ | S32 | A' | 0.113 | 5.828 eV |
| ▸ | S33 | A' | 0.213 | 5.874 eV |
| ▸ | S34 | A' | 0.361 | 5.896 eV |
| ▸ | S35 | A" | 0.000 | 5.899 eV |
| ▸ | S36 | A' | 0.334 | 5.981 eV |
| ▸ | S37 | A' | 0.087 | 6.075 eV |
| ▸ | S38 | A" | 0.000 | 6.086 eV |
| ▸ | S39 | A' | 0.047 | 6.091 eV |
| ▸ | S40 | A' | 0.070 | 6.135 eV |
| ▸ | S41 | A' | 0.025 | 6.230 eV |
| ▸ | S42 | A' | 0.058 | 6.248 eV |
| ▸ | S43 | A' | 0.008 | 6.262 eV |
| ▸ | S44 | A" | 0.000 | 6.281 eV |
| ▸ | S45 | A' | 0.090 | 6.286 eV |
| ▸ | S46 | A' | 0.028 | 6.317 eV |
| ▸ | S47 | A' | 0.192 | 6.417 eV |
| ▸ | S48 | A" | 0.000 | 6.419 eV |
| ▸ | S49 | A' | 0.191 | 6.456 eV |
| ▸ | S50 | A' | 0.326 | 6.482 eV |
| ▸ | S51 | A' | 0.008 | 6.521 eV |
| ▸ | S52 | A' | 0.028 | 6.557 eV |
| ▸ | S53 | A" | 0.000 | 6.587 eV |
| ▸ | S54 | A' | 0.041 | 6.596 eV |
| ▸ | S55 | A' | 0.025 | 6.613 eV |
| ▸ | S56 | A" | 0.000 | 6.635 eV |
| ▸ | S57 | A' | 0.122 | 6.641 eV |
| ▸ | S58 | A' | 0.063 | 6.680 eV |
| ▸ | S59 | A" | 0.000 | 6.685 eV |
| ▸ | S60 | A' | 0.165 | 6.698 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -105922.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 09:21:36
Added 2026-09-15 08:36:04
Legacy ID None
System
Full Name 6,17-Bis(3-fluoro-1-benzothiophen-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 CID138554456
PubChem CID 138554456
Formula C34H14F2S6
Mass 652.8 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2177 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix