TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.678 | 3.893 eV |
| ▸ | S2 | — | 0.883 | 4.010 eV |
| ▸ | S3 | — | 0.916 | 4.091 eV |
| ▸ | S4 | — | 0.477 | 4.142 eV |
| ▸ | S5 | — | 1.925 | 4.226 eV |
| ▸ | S6 | — | 0.052 | 4.546 eV |
| ▸ | S7 | — | 0.025 | 4.651 eV |
| ▸ | S8 | — | 0.128 | 4.718 eV |
| ▸ | S9 | — | 0.002 | 4.808 eV |
| ▸ | S10 | — | 0.222 | 4.817 eV |
| ▸ | S11 | — | 0.057 | 4.906 eV |
| ▸ | S12 | — | 0.010 | 4.955 eV |
| ▸ | S13 | — | 0.038 | 5.071 eV |
| ▸ | S14 | — | 0.069 | 5.149 eV |
| ▸ | S15 | — | 0.015 | 5.179 eV |
| ▸ | S16 | — | 0.047 | 5.230 eV |
| ▸ | S17 | — | 0.466 | 5.232 eV |
| ▸ | S18 | — | 0.109 | 5.324 eV |
| ▸ | S19 | — | 0.013 | 5.373 eV |
| ▸ | S20 | — | 0.000 | 5.408 eV |
| ▸ | S21 | — | 0.038 | 5.437 eV |
| ▸ | S22 | — | 0.125 | 5.464 eV |
| ▸ | S23 | — | 0.118 | 5.494 eV |
| ▸ | S24 | — | 0.024 | 5.548 eV |
| ▸ | S25 | — | 0.003 | 5.578 eV |
| ▸ | S26 | — | 0.039 | 5.673 eV |
| ▸ | S27 | — | 0.015 | 5.679 eV |
| ▸ | S28 | — | 0.008 | 5.725 eV |
| ▸ | S29 | — | 0.012 | 5.752 eV |
| ▸ | S30 | — | 0.013 | 5.772 eV |
| ▸ | S31 | — | 0.005 | 5.801 eV |
| ▸ | S32 | — | 0.003 | 5.826 eV |
| ▸ | S33 | — | 0.043 | 5.865 eV |
| ▸ | S34 | — | 0.002 | 5.880 eV |
| ▸ | S35 | — | 0.002 | 5.886 eV |
| ▸ | S36 | — | 0.006 | 6.034 eV |
| ▸ | S37 | — | 0.032 | 6.045 eV |
| ▸ | S38 | — | 0.031 | 6.069 eV |
| ▸ | S39 | — | 0.016 | 6.117 eV |
| ▸ | S40 | — | 0.043 | 6.145 eV |
| ▸ | S41 | — | 0.103 | 6.178 eV |
| ▸ | S42 | — | 0.021 | 6.206 eV |
| ▸ | S43 | — | 0.008 | 6.232 eV |
| ▸ | S44 | — | 0.064 | 6.280 eV |
| ▸ | S45 | — | 0.324 | 6.314 eV |
| ▸ | S46 | — | 0.115 | 6.349 eV |
| ▸ | S47 | — | 0.140 | 6.358 eV |
| ▸ | S48 | — | 0.028 | 6.382 eV |
| ▸ | S49 | — | 0.002 | 6.426 eV |
| ▸ | S50 | — | 0.009 | 6.431 eV |
| ▸ | S51 | — | 0.008 | 6.497 eV |
| ▸ | S52 | — | 0.004 | 6.517 eV |
| ▸ | S53 | — | 0.006 | 6.525 eV |
| ▸ | S54 | — | 0.047 | 6.536 eV |
| ▸ | S55 | — | 0.010 | 6.602 eV |
| ▸ | S56 | — | 0.028 | 6.618 eV |
| ▸ | S57 | — | 0.101 | 6.638 eV |
| ▸ | S58 | — | 0.228 | 6.672 eV |
| ▸ | S59 | — | 0.018 | 6.682 eV |
| ▸ | S60 | — | 0.050 | 6.692 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -111324.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 13:15:38
Added 2026-09-15 08:26:15
Legacy ID None
System
Full Name 5,16-Difluoro-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 CID138554434
PubChem CID 138554434
Formula C34H12F4S6
Mass 688.8 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2165 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix