TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.325 | 3.640 eV |
| ▸ | S2 | Bu | 0.470 | 4.105 eV |
| ▸ | S3 | Ag | 0.000 | 4.144 eV |
| ▸ | S4 | Ag | 0.000 | 4.318 eV |
| ▸ | S5 | Bg | 0.000 | 4.727 eV |
| ▸ | S6 | Bu | 1.622 | 4.929 eV |
| ▸ | S7 | Ag | 0.000 | 5.003 eV |
| ▸ | S8 | Bu | 1.055 | 5.061 eV |
| ▸ | S9 | Au | 0.000 | 5.254 eV |
| ▸ | S10 | Ag | 0.000 | 5.488 eV |
| ▸ | S11 | Ag | 0.000 | 5.602 eV |
| ▸ | S12 | Bu | 0.190 | 5.605 eV |
| ▸ | S13 | Bu | 0.173 | 5.695 eV |
| ▸ | S14 | Bu | 0.467 | 5.750 eV |
| ▸ | S15 | Bg | 0.000 | 5.867 eV |
| ▸ | S16 | Ag | 0.000 | 5.913 eV |
| ▸ | S17 | Ag | 0.000 | 5.963 eV |
| ▸ | S18 | Au | 0.000 | 6.084 eV |
| ▸ | S19 | Bu | 1.009 | 6.124 eV |
| ▸ | S20 | Ag | 0.000 | 6.233 eV |
| ▸ | S21 | Ag | 0.000 | 6.292 eV |
| ▸ | S22 | Bu | 0.260 | 6.372 eV |
| ▸ | S23 | Bu | 0.188 | 6.471 eV |
| ▸ | S24 | Bg | 0.000 | 6.505 eV |
| ▸ | S25 | Ag | 0.000 | 6.555 eV |
| ▸ | S26 | Bu | 0.417 | 6.664 eV |
| ▸ | S27 | Ag | 0.000 | 6.733 eV |
| ▸ | S28 | Bg | 0.000 | 6.773 eV |
| ▸ | S29 | Au | 0.002 | 6.782 eV |
| ▸ | S30 | Bu | 0.302 | 6.800 eV |
| ▸ | S31 | Ag | 0.000 | 6.936 eV |
| ▸ | S32 | Au | 0.008 | 6.937 eV |
| ▸ | S33 | Bu | 0.015 | 6.938 eV |
| ▸ | S34 | Au | 0.001 | 6.983 eV |
| ▸ | S35 | Au | 0.000 | 7.013 eV |
| ▸ | S36 | Ag | 0.000 | 7.023 eV |
| ▸ | S37 | Bg | 0.000 | 7.030 eV |
| ▸ | S38 | Bg | 0.000 | 7.042 eV |
| ▸ | S39 | Bu | 0.032 | 7.047 eV |
| ▸ | S40 | Bg | 0.000 | 7.104 eV |
| ▸ | S41 | Bu | 0.138 | 7.152 eV |
| ▸ | S42 | Au | 0.000 | 7.152 eV |
| ▸ | S43 | Ag | 0.000 | 7.168 eV |
| ▸ | S44 | Bg | 0.000 | 7.237 eV |
| ▸ | S45 | Au | 0.004 | 7.246 eV |
| ▸ | S46 | Ag | 0.000 | 7.279 eV |
| ▸ | S47 | Bg | 0.000 | 7.302 eV |
| ▸ | S48 | Bu | 0.415 | 7.305 eV |
| ▸ | S49 | Bg | 0.000 | 7.386 eV |
| ▸ | S50 | Au | 0.000 | 7.457 eV |
| ▸ | S51 | Au | 0.001 | 7.460 eV |
| ▸ | S52 | Au | 0.000 | 7.472 eV |
| ▸ | S53 | Bg | 0.000 | 7.495 eV |
| ▸ | S54 | Bu | 0.039 | 7.510 eV |
| ▸ | S55 | Ag | 0.000 | 7.554 eV |
| ▸ | S56 | Bg | 0.000 | 7.582 eV |
| ▸ | S57 | Ag | 0.000 | 7.630 eV |
| ▸ | S58 | Bu | 0.015 | 7.630 eV |
| ▸ | S59 | Au | 0.003 | 7.644 eV |
| ▸ | S60 | Bg | 0.000 | 7.729 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52210.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:41:45
Added 2026-09-14 08:31:42
Legacy ID None
System
Full Name 6,18-Difluoro-7,19-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID68012800
PubChem CID 68012800
Formula C24H14F2S2
Mass 404.5 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 |
|---|---|---|---|---|---|---|---|
| 1982 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix