TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.305 | 3.695 eV |
| ▸ | S2 | Bu | 0.241 | 4.110 eV |
| ▸ | S3 | Ag | 0.000 | 4.156 eV |
| ▸ | S4 | Ag | 0.000 | 4.303 eV |
| ▸ | S5 | Bg | 0.000 | 4.722 eV |
| ▸ | S6 | Bu | 2.208 | 4.876 eV |
| ▸ | S7 | Ag | 0.000 | 4.996 eV |
| ▸ | S8 | Bu | 0.751 | 5.081 eV |
| ▸ | S9 | Au | 0.000 | 5.260 eV |
| ▸ | S10 | Ag | 0.000 | 5.514 eV |
| ▸ | S11 | Bu | 0.191 | 5.583 eV |
| ▸ | S12 | Ag | 0.000 | 5.588 eV |
| ▸ | S13 | Bu | 0.249 | 5.685 eV |
| ▸ | S14 | Bu | 0.460 | 5.733 eV |
| ▸ | S15 | Bg | 0.000 | 5.849 eV |
| ▸ | S16 | Ag | 0.000 | 5.918 eV |
| ▸ | S17 | Ag | 0.000 | 6.002 eV |
| ▸ | S18 | Au | 0.000 | 6.091 eV |
| ▸ | S19 | Bu | 0.911 | 6.115 eV |
| ▸ | S20 | Ag | 0.000 | 6.195 eV |
| ▸ | S21 | Ag | 0.000 | 6.295 eV |
| ▸ | S22 | Bu | 0.212 | 6.409 eV |
| ▸ | S23 | Bu | 0.208 | 6.439 eV |
| ▸ | S24 | Bg | 0.000 | 6.469 eV |
| ▸ | S25 | Ag | 0.000 | 6.566 eV |
| ▸ | S26 | Bu | 0.779 | 6.733 eV |
| ▸ | S27 | Bu | 0.018 | 6.736 eV |
| ▸ | S28 | Au | 0.000 | 6.755 eV |
| ▸ | S29 | Ag | 0.000 | 6.755 eV |
| ▸ | S30 | Bg | 0.000 | 6.767 eV |
| ▸ | S31 | Ag | 0.000 | 6.909 eV |
| ▸ | S32 | Au | 0.007 | 6.913 eV |
| ▸ | S33 | Bu | 0.017 | 6.957 eV |
| ▸ | S34 | Au | 0.002 | 6.988 eV |
| ▸ | S35 | Ag | 0.000 | 7.024 eV |
| ▸ | S36 | Au | 0.000 | 7.027 eV |
| ▸ | S37 | Bg | 0.000 | 7.031 eV |
| ▸ | S38 | Bg | 0.000 | 7.051 eV |
| ▸ | S39 | Bu | 0.016 | 7.094 eV |
| ▸ | S40 | Bu | 0.091 | 7.136 eV |
| ▸ | S41 | Au | 0.004 | 7.144 eV |
| ▸ | S42 | Ag | 0.000 | 7.156 eV |
| ▸ | S43 | Bg | 0.000 | 7.158 eV |
| ▸ | S44 | Bg | 0.000 | 7.224 eV |
| ▸ | S45 | Au | 0.000 | 7.265 eV |
| ▸ | S46 | Ag | 0.000 | 7.305 eV |
| ▸ | S47 | Bu | 0.359 | 7.311 eV |
| ▸ | S48 | Bg | 0.000 | 7.348 eV |
| ▸ | S49 | Bg | 0.000 | 7.401 eV |
| ▸ | S50 | Au | 0.000 | 7.412 eV |
| ▸ | S51 | Au | 0.000 | 7.455 eV |
| ▸ | S52 | Bg | 0.000 | 7.507 eV |
| ▸ | S53 | Bu | 0.003 | 7.532 eV |
| ▸ | S54 | Ag | 0.000 | 7.603 eV |
| ▸ | S55 | Bu | 0.020 | 7.614 eV |
| ▸ | S56 | Au | 0.002 | 7.634 eV |
| ▸ | S57 | Au | 0.000 | 7.674 eV |
| ▸ | S58 | Ag | 0.000 | 7.676 eV |
| ▸ | S59 | Bg | 0.000 | 7.679 eV |
| ▸ | S60 | Bg | 0.000 | 7.695 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52210.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:45:06
Added 2026-09-14 08:32:07
Legacy ID None
System
Full Name 7,19-Difluoro-6,18-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 CID68012803
PubChem CID 68012803
Formula C24H14F2S2
Mass 404.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1983 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix