TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.354 | 3.552 eV |
| ▸ | S2 | Au | 1.191 | 3.984 eV |
| ▸ | S3 | Ag | 0.000 | 4.032 eV |
| ▸ | S4 | Ag | 0.000 | 4.378 eV |
| ▸ | S5 | Au | 0.144 | 4.613 eV |
| ▸ | S6 | Ag | 0.000 | 4.739 eV |
| ▸ | S7 | Ag | 0.000 | 4.792 eV |
| ▸ | S8 | Ag | 0.000 | 4.834 eV |
| ▸ | S9 | Au | 0.627 | 4.897 eV |
| ▸ | S10 | Ag | 0.000 | 4.947 eV |
| ▸ | S11 | Au | 0.192 | 4.963 eV |
| ▸ | S12 | Au | 0.396 | 5.037 eV |
| ▸ | S13 | Ag | 0.000 | 5.154 eV |
| ▸ | S14 | Au | 0.063 | 5.200 eV |
| ▸ | S15 | Ag | 0.000 | 5.281 eV |
| ▸ | S16 | Au | 0.006 | 5.326 eV |
| ▸ | S17 | Ag | 0.000 | 5.385 eV |
| ▸ | S18 | Au | 0.064 | 5.430 eV |
| ▸ | S19 | Au | 0.117 | 5.517 eV |
| ▸ | S20 | Ag | 0.000 | 5.520 eV |
| ▸ | S21 | Au | 0.039 | 5.569 eV |
| ▸ | S22 | Ag | 0.000 | 5.628 eV |
| ▸ | S23 | Au | 0.195 | 5.653 eV |
| ▸ | S24 | Au | 0.471 | 5.707 eV |
| ▸ | S25 | Ag | 0.000 | 5.710 eV |
| ▸ | S26 | Ag | 0.000 | 5.767 eV |
| ▸ | S27 | Ag | 0.000 | 5.804 eV |
| ▸ | S28 | Au | 0.026 | 5.812 eV |
| ▸ | S29 | Ag | 0.000 | 5.894 eV |
| ▸ | S30 | Au | 0.142 | 5.934 eV |
| ▸ | S31 | Au | 0.061 | 6.033 eV |
| ▸ | S32 | Ag | 0.000 | 6.059 eV |
| ▸ | S33 | Ag | 0.000 | 6.076 eV |
| ▸ | S34 | Au | 0.062 | 6.096 eV |
| ▸ | S35 | Au | 0.442 | 6.215 eV |
| ▸ | S36 | Ag | 0.000 | 6.287 eV |
| ▸ | S37 | Ag | 0.000 | 6.296 eV |
| ▸ | S38 | Au | 0.083 | 6.329 eV |
| ▸ | S39 | Au | 0.263 | 6.385 eV |
| ▸ | S40 | Au | 0.043 | 6.456 eV |
| ▸ | S41 | Ag | 0.000 | 6.458 eV |
| ▸ | S42 | Ag | 0.000 | 6.520 eV |
| ▸ | S43 | Au | 0.118 | 6.541 eV |
| ▸ | S44 | Ag | 0.000 | 6.553 eV |
| ▸ | S45 | Au | 0.077 | 6.630 eV |
| ▸ | S46 | Ag | 0.000 | 6.646 eV |
| ▸ | S47 | Au | 0.013 | 6.662 eV |
| ▸ | S48 | Au | 0.040 | 6.691 eV |
| ▸ | S49 | Ag | 0.000 | 6.697 eV |
| ▸ | S50 | Ag | 0.000 | 6.746 eV |
| ▸ | S51 | Au | 0.078 | 6.758 eV |
| ▸ | S52 | Ag | 0.000 | 6.819 eV |
| ▸ | S53 | Au | 0.017 | 6.851 eV |
| ▸ | S54 | Au | 0.012 | 6.865 eV |
| ▸ | S55 | Ag | 0.000 | 6.876 eV |
| ▸ | S56 | Ag | 0.000 | 6.909 eV |
| ▸ | S57 | Au | 0.050 | 6.921 eV |
| ▸ | S58 | Ag | 0.000 | 6.926 eV |
| ▸ | S59 | Au | 0.095 | 6.952 eV |
| ▸ | S60 | Au | 0.236 | 6.965 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86378.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:19:16
Added 2026-09-15 08:49:11
Legacy ID None
System
Full Name 2-[7,18-Difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine
Short Name CID138554842
PubChem CID 138554842
Formula C28H10F4N2S4
Mass 578.6 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2190 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix