TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.050 | 3.898 eV |
| ▸ | S2 | A | 0.000 | 4.018 eV |
| ▸ | S3 | B | 0.042 | 4.074 eV |
| ▸ | S4 | A | 0.000 | 4.295 eV |
| ▸ | S5 | B | 3.884 | 4.309 eV |
| ▸ | S6 | A | 0.000 | 4.805 eV |
| ▸ | S7 | B | 0.022 | 4.814 eV |
| ▸ | S8 | B | 0.104 | 4.831 eV |
| ▸ | S9 | A | 0.000 | 4.844 eV |
| ▸ | S10 | B | 0.274 | 4.929 eV |
| ▸ | S11 | A | 0.003 | 5.022 eV |
| ▸ | S12 | B | 0.294 | 5.083 eV |
| ▸ | S13 | B | 0.121 | 5.104 eV |
| ▸ | S14 | A | 0.002 | 5.107 eV |
| ▸ | S15 | A | 0.001 | 5.291 eV |
| ▸ | S16 | B | 0.091 | 5.337 eV |
| ▸ | S17 | A | 0.000 | 5.347 eV |
| ▸ | S18 | B | 0.154 | 5.392 eV |
| ▸ | S19 | A | 0.001 | 5.528 eV |
| ▸ | S20 | B | 0.045 | 5.588 eV |
| ▸ | S21 | A | 0.000 | 5.602 eV |
| ▸ | S22 | B | 0.105 | 5.637 eV |
| ▸ | S23 | A | 0.001 | 5.664 eV |
| ▸ | S24 | B | 0.005 | 5.716 eV |
| ▸ | S25 | A | 0.004 | 5.737 eV |
| ▸ | S26 | A | 0.001 | 5.751 eV |
| ▸ | S27 | B | 0.015 | 5.823 eV |
| ▸ | S28 | B | 0.055 | 5.830 eV |
| ▸ | S29 | B | 0.157 | 5.905 eV |
| ▸ | S30 | A | 0.002 | 5.928 eV |
| ▸ | S31 | A | 0.001 | 5.939 eV |
| ▸ | S32 | B | 0.007 | 6.066 eV |
| ▸ | S33 | A | 0.000 | 6.071 eV |
| ▸ | S34 | A | 0.000 | 6.126 eV |
| ▸ | S35 | A | 0.000 | 6.193 eV |
| ▸ | S36 | B | 0.136 | 6.226 eV |
| ▸ | S37 | B | 0.035 | 6.279 eV |
| ▸ | S38 | B | 0.225 | 6.300 eV |
| ▸ | S39 | A | 0.000 | 6.337 eV |
| ▸ | S40 | A | 0.000 | 6.373 eV |
| ▸ | S41 | B | 0.033 | 6.395 eV |
| ▸ | S42 | A | 0.010 | 6.408 eV |
| ▸ | S43 | B | 0.018 | 6.572 eV |
| ▸ | S44 | A | 0.000 | 6.573 eV |
| ▸ | S45 | B | 0.004 | 6.602 eV |
| ▸ | S46 | A | 0.000 | 6.661 eV |
| ▸ | S47 | B | 0.029 | 6.684 eV |
| ▸ | S48 | A | 0.000 | 6.688 eV |
| ▸ | S49 | B | 0.088 | 6.718 eV |
| ▸ | S50 | A | 0.002 | 6.784 eV |
| ▸ | S51 | B | 0.137 | 6.804 eV |
| ▸ | S52 | B | 0.007 | 6.841 eV |
| ▸ | S53 | A | 0.000 | 6.891 eV |
| ▸ | S54 | B | 0.105 | 6.903 eV |
| ▸ | S55 | A | 0.005 | 6.909 eV |
| ▸ | S56 | A | 0.002 | 6.949 eV |
| ▸ | S57 | B | 0.012 | 6.968 eV |
| ▸ | S58 | A | 0.001 | 7.017 eV |
| ▸ | S59 | B | 0.031 | 7.021 eV |
| ▸ | S60 | B | 0.010 | 7.058 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86378.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:24:07
Added 2026-09-15 08:49:55
Legacy ID None
System
Full Name 2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-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-nonaen-6-yl]-3-fluoropyridine
Short Name CID138554843
PubChem CID 138554843
Formula C28H10F4N2S4
Mass 578.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2191 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix