TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.697 | 3.489 eV |
| ▸ | S2 | Bu | 1.092 | 3.872 eV |
| ▸ | S3 | Ag | 0.000 | 3.987 eV |
| ▸ | S4 | Ag | 0.000 | 4.290 eV |
| ▸ | S5 | Bu | 0.285 | 4.655 eV |
| ▸ | S6 | Ag | 0.000 | 4.667 eV |
| ▸ | S7 | Bg | 0.000 | 4.794 eV |
| ▸ | S8 | Ag | 0.000 | 4.799 eV |
| ▸ | S9 | Bu | 0.347 | 4.898 eV |
| ▸ | S10 | Au | 0.004 | 4.910 eV |
| ▸ | S11 | Bg | 0.000 | 4.910 eV |
| ▸ | S12 | Ag | 0.000 | 5.097 eV |
| ▸ | S13 | Bu | 0.317 | 5.113 eV |
| ▸ | S14 | Bu | 0.077 | 5.179 eV |
| ▸ | S15 | Ag | 0.000 | 5.232 eV |
| ▸ | S16 | Au | 0.000 | 5.291 eV |
| ▸ | S17 | Ag | 0.000 | 5.338 eV |
| ▸ | S18 | Bu | 0.023 | 5.339 eV |
| ▸ | S19 | Bu | 0.107 | 5.484 eV |
| ▸ | S20 | Bg | 0.000 | 5.622 eV |
| ▸ | S21 | Bu | 1.000 | 5.629 eV |
| ▸ | S22 | Ag | 0.000 | 5.642 eV |
| ▸ | S23 | Bg | 0.000 | 5.652 eV |
| ▸ | S24 | Au | 0.001 | 5.659 eV |
| ▸ | S25 | Bg | 0.000 | 5.673 eV |
| ▸ | S26 | Au | 0.001 | 5.685 eV |
| ▸ | S27 | Bu | 0.150 | 5.747 eV |
| ▸ | S28 | Ag | 0.000 | 5.782 eV |
| ▸ | S29 | Ag | 0.000 | 5.822 eV |
| ▸ | S30 | Bu | 0.109 | 5.882 eV |
| ▸ | S31 | Au | 0.000 | 5.992 eV |
| ▸ | S32 | Ag | 0.000 | 6.045 eV |
| ▸ | S33 | Bu | 0.228 | 6.064 eV |
| ▸ | S34 | Bu | 0.067 | 6.156 eV |
| ▸ | S35 | Ag | 0.000 | 6.193 eV |
| ▸ | S36 | Bu | 0.054 | 6.263 eV |
| ▸ | S37 | Ag | 0.000 | 6.335 eV |
| ▸ | S38 | Au | 0.000 | 6.376 eV |
| ▸ | S39 | Bg | 0.000 | 6.387 eV |
| ▸ | S40 | Bu | 0.817 | 6.394 eV |
| ▸ | S41 | Ag | 0.000 | 6.401 eV |
| ▸ | S42 | Ag | 0.000 | 6.449 eV |
| ▸ | S43 | Ag | 0.000 | 6.506 eV |
| ▸ | S44 | Bu | 0.006 | 6.516 eV |
| ▸ | S45 | Bu | 0.019 | 6.527 eV |
| ▸ | S46 | Bg | 0.000 | 6.632 eV |
| ▸ | S47 | Ag | 0.000 | 6.653 eV |
| ▸ | S48 | Bu | 0.080 | 6.678 eV |
| ▸ | S49 | Au | 0.000 | 6.733 eV |
| ▸ | S50 | Ag | 0.000 | 6.737 eV |
| ▸ | S51 | Bu | 0.137 | 6.760 eV |
| ▸ | S52 | Ag | 0.000 | 6.837 eV |
| ▸ | S53 | Au | 0.002 | 6.843 eV |
| ▸ | S54 | Bg | 0.000 | 6.862 eV |
| ▸ | S55 | Bg | 0.000 | 6.885 eV |
| ▸ | S56 | Bu | 0.022 | 6.886 eV |
| ▸ | S57 | Au | 0.006 | 6.907 eV |
| ▸ | S58 | Ag | 0.000 | 6.918 eV |
| ▸ | S59 | Bu | 0.240 | 6.947 eV |
| ▸ | S60 | Ag | 0.000 | 7.053 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80976.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:35:13
Added 2026-09-15 08:51:18
Legacy ID None
System
Full Name 3-Fluoro-2-[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]pyridine
Short Name CID138554853
PubChem CID 138554853
Formula C28H12F2N2S4
Mass 542.7 u
Point Group C2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2193 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix