TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.047 | 3.861 eV |
| ▸ | S2 | Ag | 0.000 | 3.923 eV |
| ▸ | S3 | Bu | 0.528 | 4.005 eV |
| ▸ | S4 | Ag | 0.000 | 4.248 eV |
| ▸ | S5 | Bu | 3.834 | 4.254 eV |
| ▸ | S6 | Bu | 0.122 | 4.725 eV |
| ▸ | S7 | Ag | 0.000 | 4.779 eV |
| ▸ | S8 | Bg | 0.000 | 4.794 eV |
| ▸ | S9 | Ag | 0.000 | 4.860 eV |
| ▸ | S10 | Bg | 0.000 | 4.933 eV |
| ▸ | S11 | Au | 0.003 | 4.933 eV |
| ▸ | S12 | Bu | 0.077 | 5.003 eV |
| ▸ | S13 | Bu | 0.126 | 5.143 eV |
| ▸ | S14 | Ag | 0.000 | 5.163 eV |
| ▸ | S15 | Ag | 0.000 | 5.308 eV |
| ▸ | S16 | Au | 0.000 | 5.308 eV |
| ▸ | S17 | Bu | 0.216 | 5.449 eV |
| ▸ | S18 | Bu | 0.040 | 5.469 eV |
| ▸ | S19 | Ag | 0.000 | 5.472 eV |
| ▸ | S20 | Bg | 0.000 | 5.586 eV |
| ▸ | S21 | Ag | 0.000 | 5.605 eV |
| ▸ | S22 | Bu | 0.181 | 5.639 eV |
| ▸ | S23 | Au | 0.000 | 5.643 eV |
| ▸ | S24 | Bu | 0.044 | 5.655 eV |
| ▸ | S25 | Bg | 0.000 | 5.668 eV |
| ▸ | S26 | Au | 0.001 | 5.676 eV |
| ▸ | S27 | Bg | 0.000 | 5.677 eV |
| ▸ | S28 | Ag | 0.000 | 5.735 eV |
| ▸ | S29 | Ag | 0.000 | 5.769 eV |
| ▸ | S30 | Bu | 0.079 | 5.930 eV |
| ▸ | S31 | Au | 0.000 | 5.996 eV |
| ▸ | S32 | Ag | 0.000 | 6.030 eV |
| ▸ | S33 | Bu | 0.170 | 6.036 eV |
| ▸ | S34 | Ag | 0.000 | 6.140 eV |
| ▸ | S35 | Bu | 0.014 | 6.231 eV |
| ▸ | S36 | Ag | 0.000 | 6.261 eV |
| ▸ | S37 | Ag | 0.000 | 6.318 eV |
| ▸ | S38 | Bu | 0.593 | 6.341 eV |
| ▸ | S39 | Bu | 0.034 | 6.341 eV |
| ▸ | S40 | Bg | 0.000 | 6.360 eV |
| ▸ | S41 | Au | 0.000 | 6.382 eV |
| ▸ | S42 | Ag | 0.000 | 6.409 eV |
| ▸ | S43 | Ag | 0.000 | 6.527 eV |
| ▸ | S44 | Bu | 0.004 | 6.527 eV |
| ▸ | S45 | Bg | 0.000 | 6.578 eV |
| ▸ | S46 | Bu | 0.001 | 6.605 eV |
| ▸ | S47 | Ag | 0.000 | 6.624 eV |
| ▸ | S48 | Bu | 0.042 | 6.685 eV |
| ▸ | S49 | Au | 0.000 | 6.703 eV |
| ▸ | S50 | Ag | 0.000 | 6.734 eV |
| ▸ | S51 | Bu | 0.191 | 6.803 eV |
| ▸ | S52 | Ag | 0.000 | 6.838 eV |
| ▸ | S53 | Bg | 0.000 | 6.886 eV |
| ▸ | S54 | Au | 0.010 | 6.899 eV |
| ▸ | S55 | Bu | 0.073 | 6.960 eV |
| ▸ | S56 | Ag | 0.000 | 6.961 eV |
| ▸ | S57 | Bu | 0.189 | 7.021 eV |
| ▸ | S58 | Bg | 0.000 | 7.042 eV |
| ▸ | S59 | Au | 0.001 | 7.042 eV |
| ▸ | S60 | Ag | 0.000 | 7.058 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80976.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:33:01
Added 2026-09-15 08:50:39
Legacy ID None
System
Full Name 3-Fluoro-2-[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]pyridine
Short Name CID138554846
PubChem CID 138554846
Formula C28H12F2N2S4
Mass 542.7 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2192 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix