TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.325 | 3.603 eV |
| ▸ | S2 | Ag | 0.000 | 4.117 eV |
| ▸ | S3 | Bu | 0.111 | 4.146 eV |
| ▸ | S4 | Ag | 0.000 | 4.300 eV |
| ▸ | S5 | Bg | 0.000 | 4.829 eV |
| ▸ | S6 | Bu | 2.828 | 4.865 eV |
| ▸ | S7 | Ag | 0.000 | 5.001 eV |
| ▸ | S8 | Bu | 0.184 | 5.064 eV |
| ▸ | S9 | Au | 0.001 | 5.235 eV |
| ▸ | S10 | Ag | 0.000 | 5.453 eV |
| ▸ | S11 | Bu | 0.371 | 5.572 eV |
| ▸ | S12 | Bu | 0.254 | 5.702 eV |
| ▸ | S13 | Ag | 0.000 | 5.719 eV |
| ▸ | S14 | Bu | 0.802 | 5.825 eV |
| ▸ | S15 | Ag | 0.000 | 5.945 eV |
| ▸ | S16 | Ag | 0.000 | 6.044 eV |
| ▸ | S17 | Bg | 0.000 | 6.087 eV |
| ▸ | S18 | Bu | 0.559 | 6.105 eV |
| ▸ | S19 | Au | 0.000 | 6.159 eV |
| ▸ | S20 | Ag | 0.000 | 6.226 eV |
| ▸ | S21 | Ag | 0.000 | 6.350 eV |
| ▸ | S22 | Bu | 0.172 | 6.358 eV |
| ▸ | S23 | Bu | 0.010 | 6.490 eV |
| ▸ | S24 | Bu | 0.526 | 6.540 eV |
| ▸ | S25 | Bg | 0.000 | 6.583 eV |
| ▸ | S26 | Ag | 0.000 | 6.609 eV |
| ▸ | S27 | Au | 0.008 | 6.732 eV |
| ▸ | S28 | Bg | 0.000 | 6.754 eV |
| ▸ | S29 | Ag | 0.000 | 6.767 eV |
| ▸ | S30 | Au | 0.001 | 6.866 eV |
| ▸ | S31 | Ag | 0.000 | 6.894 eV |
| ▸ | S32 | Bu | 0.351 | 6.896 eV |
| ▸ | S33 | Au | 0.000 | 6.954 eV |
| ▸ | S34 | Bu | 0.031 | 6.981 eV |
| ▸ | S35 | Bg | 0.000 | 6.997 eV |
| ▸ | S36 | Ag | 0.000 | 7.058 eV |
| ▸ | S37 | Au | 0.000 | 7.118 eV |
| ▸ | S38 | Ag | 0.000 | 7.143 eV |
| ▸ | S39 | Bu | 0.245 | 7.155 eV |
| ▸ | S40 | Bg | 0.000 | 7.161 eV |
| ▸ | S41 | Bu | 0.092 | 7.182 eV |
| ▸ | S42 | Bg | 0.000 | 7.220 eV |
| ▸ | S43 | Au | 0.003 | 7.240 eV |
| ▸ | S44 | Au | 0.000 | 7.283 eV |
| ▸ | S45 | Ag | 0.000 | 7.288 eV |
| ▸ | S46 | Bg | 0.000 | 7.288 eV |
| ▸ | S47 | Bg | 0.000 | 7.306 eV |
| ▸ | S48 | Bu | 0.117 | 7.352 eV |
| ▸ | S49 | Bg | 0.000 | 7.358 eV |
| ▸ | S50 | Ag | 0.000 | 7.438 eV |
| ▸ | S51 | Bg | 0.000 | 7.463 eV |
| ▸ | S52 | Au | 0.000 | 7.485 eV |
| ▸ | S53 | Bu | 0.064 | 7.526 eV |
| ▸ | S54 | Bu | 0.013 | 7.605 eV |
| ▸ | S55 | Ag | 0.000 | 7.651 eV |
| ▸ | S56 | Au | 0.000 | 7.653 eV |
| ▸ | S57 | Bg | 0.000 | 7.684 eV |
| ▸ | S58 | Bg | 0.000 | 7.713 eV |
| ▸ | S59 | Au | 0.001 | 7.717 eV |
| ▸ | S60 | Au | 0.005 | 7.756 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52210.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:04:41
Added 2026-09-14 08:32:32
Legacy ID None
System
Full Name 3,15-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 CID68012821
PubChem CID 68012821
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 |
|---|---|---|---|---|---|---|---|
| 1984 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix