TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.167 | 3.494 eV |
| ▸ | S2 | Bu | 0.619 | 3.897 eV |
| ▸ | S3 | Ag | 0.000 | 4.024 eV |
| ▸ | S4 | Bg | 0.000 | 4.191 eV |
| ▸ | S5 | Au | 0.000 | 4.200 eV |
| ▸ | S6 | Ag | 0.000 | 4.284 eV |
| ▸ | S7 | Bu | 0.355 | 4.644 eV |
| ▸ | S8 | Ag | 0.000 | 4.673 eV |
| ▸ | S9 | Bg | 0.000 | 4.678 eV |
| ▸ | S10 | Au | 0.000 | 4.683 eV |
| ▸ | S11 | Ag | 0.000 | 4.748 eV |
| ▸ | S12 | Bu | 0.453 | 4.838 eV |
| ▸ | S13 | Bg | 0.000 | 4.881 eV |
| ▸ | S14 | Bu | 0.045 | 5.185 eV |
| ▸ | S15 | Ag | 0.000 | 5.186 eV |
| ▸ | S16 | Bu | 0.055 | 5.229 eV |
| ▸ | S17 | Ag | 0.000 | 5.290 eV |
| ▸ | S18 | Bu | 0.185 | 5.383 eV |
| ▸ | S19 | Au | 0.000 | 5.415 eV |
| ▸ | S20 | Ag | 0.000 | 5.426 eV |
| ▸ | S21 | Bu | 0.730 | 5.504 eV |
| ▸ | S22 | Bg | 0.000 | 5.587 eV |
| ▸ | S23 | Au | 0.001 | 5.614 eV |
| ▸ | S24 | Bu | 0.169 | 5.631 eV |
| ▸ | S25 | Ag | 0.000 | 5.631 eV |
| ▸ | S26 | Bg | 0.000 | 5.663 eV |
| ▸ | S27 | Bu | 0.116 | 5.697 eV |
| ▸ | S28 | Ag | 0.000 | 5.718 eV |
| ▸ | S29 | Au | 0.000 | 5.875 eV |
| ▸ | S30 | Bu | 0.213 | 5.907 eV |
| ▸ | S31 | Ag | 0.000 | 5.931 eV |
| ▸ | S32 | Bg | 0.000 | 5.934 eV |
| ▸ | S33 | Au | 0.002 | 6.053 eV |
| ▸ | S34 | Ag | 0.000 | 6.060 eV |
| ▸ | S35 | Bg | 0.000 | 6.127 eV |
| ▸ | S36 | Au | 0.001 | 6.153 eV |
| ▸ | S37 | Au | 0.001 | 6.195 eV |
| ▸ | S38 | Bu | 0.071 | 6.198 eV |
| ▸ | S39 | Bg | 0.000 | 6.239 eV |
| ▸ | S40 | Bu | 0.399 | 6.252 eV |
| ▸ | S41 | Ag | 0.000 | 6.262 eV |
| ▸ | S42 | Bu | 0.462 | 6.391 eV |
| ▸ | S43 | Bu | 0.009 | 6.428 eV |
| ▸ | S44 | Ag | 0.000 | 6.431 eV |
| ▸ | S45 | Ag | 0.000 | 6.474 eV |
| ▸ | S46 | Ag | 0.000 | 6.518 eV |
| ▸ | S47 | Au | 0.000 | 6.560 eV |
| ▸ | S48 | Bu | 0.113 | 6.575 eV |
| ▸ | S49 | Bg | 0.000 | 6.614 eV |
| ▸ | S50 | Ag | 0.000 | 6.621 eV |
| ▸ | S51 | Au | 0.001 | 6.635 eV |
| ▸ | S52 | Bu | 0.105 | 6.643 eV |
| ▸ | S53 | Bg | 0.000 | 6.707 eV |
| ▸ | S54 | Bg | 0.000 | 6.732 eV |
| ▸ | S55 | Ag | 0.000 | 6.734 eV |
| ▸ | S56 | Au | 0.001 | 6.740 eV |
| ▸ | S57 | Bg | 0.000 | 6.752 eV |
| ▸ | S58 | Bu | 0.011 | 6.789 eV |
| ▸ | S59 | Ag | 0.000 | 6.816 eV |
| ▸ | S60 | Au | 0.000 | 6.832 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 12:35:24
Added 2026-09-15 09:34:51
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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-nonaene
Short Name CID141655060
PubChem CID 141655060
Formula C26H8F4S4Se2
Mass 682.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2243 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix