TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.750 | 3.878 eV |
| ▸ | S2 | — | 0.754 | 3.969 eV |
| ▸ | S3 | — | 0.001 | 4.031 eV |
| ▸ | S4 | — | 0.009 | 4.110 eV |
| ▸ | S5 | — | 2.359 | 4.142 eV |
| ▸ | S6 | — | 0.026 | 4.544 eV |
| ▸ | S7 | — | 0.055 | 4.601 eV |
| ▸ | S8 | — | 0.000 | 4.694 eV |
| ▸ | S9 | — | 0.299 | 4.734 eV |
| ▸ | S10 | — | 0.004 | 4.770 eV |
| ▸ | S11 | — | 0.002 | 4.901 eV |
| ▸ | S12 | — | 0.003 | 4.921 eV |
| ▸ | S13 | — | 0.069 | 5.073 eV |
| ▸ | S14 | — | 0.107 | 5.155 eV |
| ▸ | S15 | — | 0.031 | 5.172 eV |
| ▸ | S16 | — | 0.213 | 5.214 eV |
| ▸ | S17 | — | 0.000 | 5.306 eV |
| ▸ | S18 | — | 0.001 | 5.323 eV |
| ▸ | S19 | — | 0.116 | 5.340 eV |
| ▸ | S20 | — | 0.007 | 5.359 eV |
| ▸ | S21 | — | 0.019 | 5.385 eV |
| ▸ | S22 | — | 0.113 | 5.409 eV |
| ▸ | S23 | — | 0.292 | 5.470 eV |
| ▸ | S24 | — | 0.000 | 5.505 eV |
| ▸ | S25 | — | 0.016 | 5.571 eV |
| ▸ | S26 | — | 0.224 | 5.611 eV |
| ▸ | S27 | — | 0.001 | 5.619 eV |
| ▸ | S28 | — | 0.001 | 5.678 eV |
| ▸ | S29 | — | 0.022 | 5.683 eV |
| ▸ | S30 | — | 0.021 | 5.724 eV |
| ▸ | S31 | — | 0.086 | 5.764 eV |
| ▸ | S32 | — | 0.022 | 5.820 eV |
| ▸ | S33 | — | 0.001 | 5.890 eV |
| ▸ | S34 | — | 0.005 | 5.916 eV |
| ▸ | S35 | — | 0.034 | 5.952 eV |
| ▸ | S36 | — | 0.007 | 6.038 eV |
| ▸ | S37 | — | 0.000 | 6.053 eV |
| ▸ | S38 | — | 0.003 | 6.080 eV |
| ▸ | S39 | — | 0.015 | 6.132 eV |
| ▸ | S40 | — | 0.002 | 6.155 eV |
| ▸ | S41 | — | 0.017 | 6.178 eV |
| ▸ | S42 | — | 0.029 | 6.209 eV |
| ▸ | S43 | — | 0.023 | 6.269 eV |
| ▸ | S44 | — | 0.008 | 6.299 eV |
| ▸ | S45 | — | 0.030 | 6.303 eV |
| ▸ | S46 | — | 0.019 | 6.344 eV |
| ▸ | S47 | — | 0.362 | 6.362 eV |
| ▸ | S48 | — | 0.079 | 6.391 eV |
| ▸ | S49 | — | 0.367 | 6.422 eV |
| ▸ | S50 | — | 0.009 | 6.459 eV |
| ▸ | S51 | — | 0.015 | 6.475 eV |
| ▸ | S52 | — | 0.006 | 6.509 eV |
| ▸ | S53 | — | 0.011 | 6.520 eV |
| ▸ | S54 | — | 0.192 | 6.551 eV |
| ▸ | S55 | — | 0.003 | 6.576 eV |
| ▸ | S56 | — | 0.012 | 6.599 eV |
| ▸ | S57 | — | 0.040 | 6.606 eV |
| ▸ | S58 | — | 0.213 | 6.627 eV |
| ▸ | S59 | — | 0.015 | 6.661 eV |
| ▸ | S60 | — | 0.019 | 6.681 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 10:33:30
Added 2026-09-15 08:36:57
Legacy ID None
System
Full Name 6,17-Bis(3-fluoro-1-benzothiophen-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 CID138554457
PubChem CID 138554457
Formula C34H14F2S6
Mass 652.8 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 |
|---|---|---|---|---|---|---|---|
| 2178 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix