TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.060 | 3.258 eV |
| ▸ | S2 | — | 0.173 | 3.825 eV |
| ▸ | S3 | — | 0.640 | 3.898 eV |
| ▸ | S4 | — | 0.003 | 4.011 eV |
| ▸ | S5 | — | 0.285 | 4.110 eV |
| ▸ | S6 | — | 1.589 | 4.276 eV |
| ▸ | S7 | — | 1.078 | 4.532 eV |
| ▸ | S8 | — | 0.081 | 4.723 eV |
| ▸ | S9 | — | 0.007 | 4.727 eV |
| ▸ | S10 | — | 0.026 | 4.823 eV |
| ▸ | S11 | — | 0.158 | 4.847 eV |
| ▸ | S12 | — | 0.041 | 4.893 eV |
| ▸ | S13 | — | 0.026 | 4.992 eV |
| ▸ | S14 | — | 0.007 | 5.044 eV |
| ▸ | S15 | — | 0.032 | 5.071 eV |
| ▸ | S16 | — | 0.039 | 5.091 eV |
| ▸ | S17 | — | 0.028 | 5.125 eV |
| ▸ | S18 | — | 0.041 | 5.165 eV |
| ▸ | S19 | — | 0.002 | 5.184 eV |
| ▸ | S20 | — | 0.010 | 5.286 eV |
| ▸ | S21 | — | 0.011 | 5.317 eV |
| ▸ | S22 | — | 0.042 | 5.396 eV |
| ▸ | S23 | — | 0.005 | 5.424 eV |
| ▸ | S24 | — | 0.004 | 5.441 eV |
| ▸ | S25 | — | 0.031 | 5.459 eV |
| ▸ | S26 | — | 0.042 | 5.527 eV |
| ▸ | S27 | — | 0.006 | 5.558 eV |
| ▸ | S28 | — | 0.025 | 5.614 eV |
| ▸ | S29 | — | 0.014 | 5.650 eV |
| ▸ | S30 | — | 0.000 | 5.664 eV |
| ▸ | S31 | — | 0.007 | 5.680 eV |
| ▸ | S32 | — | 0.026 | 5.726 eV |
| ▸ | S33 | — | 0.003 | 5.729 eV |
| ▸ | S34 | — | 0.007 | 5.735 eV |
| ▸ | S35 | — | 0.067 | 5.797 eV |
| ▸ | S36 | — | 0.016 | 5.861 eV |
| ▸ | S37 | — | 0.200 | 5.880 eV |
| ▸ | S38 | — | 0.085 | 5.966 eV |
| ▸ | S39 | — | 0.009 | 6.024 eV |
| ▸ | S40 | — | 0.053 | 6.063 eV |
| ▸ | S41 | — | 0.008 | 6.109 eV |
| ▸ | S42 | — | 0.028 | 6.114 eV |
| ▸ | S43 | — | 0.007 | 6.164 eV |
| ▸ | S44 | — | 0.062 | 6.235 eV |
| ▸ | S45 | — | 0.020 | 6.269 eV |
| ▸ | S46 | — | 0.012 | 6.274 eV |
| ▸ | S47 | — | 0.014 | 6.307 eV |
| ▸ | S48 | — | 0.050 | 6.361 eV |
| ▸ | S49 | — | 0.032 | 6.398 eV |
| ▸ | S50 | — | 0.010 | 6.417 eV |
| ▸ | S51 | — | 0.004 | 6.433 eV |
| ▸ | S52 | — | 0.007 | 6.456 eV |
| ▸ | S53 | — | 0.052 | 6.532 eV |
| ▸ | S54 | — | 0.011 | 6.591 eV |
| ▸ | S55 | — | 0.003 | 6.626 eV |
| ▸ | S56 | — | 0.010 | 6.657 eV |
| ▸ | S57 | — | 0.023 | 6.675 eV |
| ▸ | S58 | — | 0.030 | 6.693 eV |
| ▸ | S59 | — | 0.035 | 6.718 eV |
| ▸ | S60 | — | 0.053 | 6.766 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -190006.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 22:54:29
Added 2026-09-15 09:01:12
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[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 CID141654990
PubChem CID 141654990
Formula C28H12F2N2S2Se2
Mass 636.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2204 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix