TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.785 | 3.894 eV |
| ▸ | S2 | Bu | 0.488 | 3.961 eV |
| ▸ | S3 | Ag | 0.000 | 3.969 eV |
| ▸ | S4 | Ag | 0.000 | 4.104 eV |
| ▸ | S5 | Bu | 2.385 | 4.151 eV |
| ▸ | S6 | Ag | 0.000 | 4.660 eV |
| ▸ | S7 | Bu | 0.360 | 4.670 eV |
| ▸ | S8 | Bg | 0.000 | 4.697 eV |
| ▸ | S9 | Au | 0.000 | 4.781 eV |
| ▸ | S10 | Ag | 0.000 | 4.842 eV |
| ▸ | S11 | Bg | 0.000 | 4.902 eV |
| ▸ | S12 | Bu | 0.064 | 4.914 eV |
| ▸ | S13 | Au | 0.000 | 4.975 eV |
| ▸ | S14 | Bg | 0.000 | 4.997 eV |
| ▸ | S15 | Ag | 0.000 | 5.055 eV |
| ▸ | S16 | Bu | 0.234 | 5.061 eV |
| ▸ | S17 | Ag | 0.000 | 5.221 eV |
| ▸ | S18 | Au | 0.001 | 5.285 eV |
| ▸ | S19 | Bg | 0.000 | 5.285 eV |
| ▸ | S20 | Bg | 0.000 | 5.293 eV |
| ▸ | S21 | Ag | 0.000 | 5.298 eV |
| ▸ | S22 | Au | 0.000 | 5.318 eV |
| ▸ | S23 | Bu | 0.038 | 5.336 eV |
| ▸ | S24 | Bu | 0.339 | 5.400 eV |
| ▸ | S25 | Au | 0.000 | 5.402 eV |
| ▸ | S26 | Bu | 0.602 | 5.481 eV |
| ▸ | S27 | Ag | 0.000 | 5.597 eV |
| ▸ | S28 | Ag | 0.000 | 5.639 eV |
| ▸ | S29 | Bg | 0.000 | 5.692 eV |
| ▸ | S30 | Bu | 0.125 | 5.708 eV |
| ▸ | S31 | Bu | 0.077 | 5.762 eV |
| ▸ | S32 | Ag | 0.000 | 5.795 eV |
| ▸ | S33 | Au | 0.000 | 5.956 eV |
| ▸ | S34 | Bg | 0.000 | 5.964 eV |
| ▸ | S35 | Ag | 0.000 | 5.966 eV |
| ▸ | S36 | Au | 0.000 | 6.012 eV |
| ▸ | S37 | Ag | 0.000 | 6.068 eV |
| ▸ | S38 | Bu | 0.145 | 6.094 eV |
| ▸ | S39 | Bu | 0.026 | 6.196 eV |
| ▸ | S40 | Ag | 0.000 | 6.212 eV |
| ▸ | S41 | Bg | 0.000 | 6.316 eV |
| ▸ | S42 | Bu | 0.017 | 6.337 eV |
| ▸ | S43 | Ag | 0.000 | 6.352 eV |
| ▸ | S44 | Au | 0.000 | 6.400 eV |
| ▸ | S45 | Bg | 0.000 | 6.412 eV |
| ▸ | S46 | Bu | 0.198 | 6.422 eV |
| ▸ | S47 | Au | 0.000 | 6.471 eV |
| ▸ | S48 | Bu | 0.016 | 6.493 eV |
| ▸ | S49 | Ag | 0.000 | 6.514 eV |
| ▸ | S50 | Au | 0.000 | 6.568 eV |
| ▸ | S51 | Bg | 0.000 | 6.634 eV |
| ▸ | S52 | Au | 0.009 | 6.635 eV |
| ▸ | S53 | Ag | 0.000 | 6.638 eV |
| ▸ | S54 | Bu | 0.080 | 6.684 eV |
| ▸ | S55 | Ag | 0.000 | 6.725 eV |
| ▸ | S56 | Bg | 0.000 | 6.729 eV |
| ▸ | S57 | Ag | 0.000 | 6.767 eV |
| ▸ | S58 | Bu | 0.006 | 6.769 eV |
| ▸ | S59 | Bg | 0.000 | 6.779 eV |
| ▸ | S60 | Au | 0.000 | 6.791 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -315629.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:13:14
Added 2026-09-15 08:59:18
Legacy ID None
System
Full Name 6,17-Bis(3-fluoroselenophen-2-yl)-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-nonaene
Short Name CID141654982
PubChem CID 141654982
Formula C26H10F2S2Se4
Mass 740.4 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2202 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix