TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.050 | 2.280 eV |
| ▸ | S2 | — | 0.049 | 2.684 eV |
| ▸ | S3 | — | 0.010 | 2.699 eV |
| ▸ | S4 | — | 0.479 | 3.184 eV |
| ▸ | S5 | — | 0.124 | 3.429 eV |
| ▸ | S6 | — | 0.829 | 3.839 eV |
| ▸ | S7 | — | 0.171 | 3.938 eV |
| ▸ | S8 | — | 0.403 | 4.031 eV |
| ▸ | S9 | — | 0.159 | 4.089 eV |
| ▸ | S10 | — | 0.724 | 4.135 eV |
| ▸ | S11 | — | 0.445 | 4.177 eV |
| ▸ | S12 | — | 0.032 | 4.401 eV |
| ▸ | S13 | — | 0.041 | 4.507 eV |
| ▸ | S14 | — | 0.196 | 4.527 eV |
| ▸ | S15 | — | 0.230 | 4.640 eV |
| ▸ | S16 | — | 0.044 | 4.709 eV |
| ▸ | S17 | — | 0.006 | 4.725 eV |
| ▸ | S18 | — | 0.034 | 4.767 eV |
| ▸ | S19 | — | 0.036 | 4.794 eV |
| ▸ | S20 | — | 0.005 | 4.832 eV |
| ▸ | S21 | — | 0.001 | 4.863 eV |
| ▸ | S22 | — | 0.111 | 4.925 eV |
| ▸ | S23 | — | 0.030 | 4.945 eV |
| ▸ | S24 | — | 0.002 | 5.021 eV |
| ▸ | S25 | — | 0.129 | 5.023 eV |
| ▸ | S26 | — | 0.065 | 5.059 eV |
| ▸ | S27 | — | 0.092 | 5.151 eV |
| ▸ | S28 | — | 0.044 | 5.214 eV |
| ▸ | S29 | — | 0.019 | 5.225 eV |
| ▸ | S30 | — | 0.009 | 5.237 eV |
| ▸ | S31 | — | 0.005 | 5.238 eV |
| ▸ | S32 | — | 0.001 | 5.285 eV |
| ▸ | S33 | — | 0.029 | 5.306 eV |
| ▸ | S34 | — | 0.001 | 5.350 eV |
| ▸ | S35 | — | 0.003 | 5.369 eV |
| ▸ | S36 | — | 0.047 | 5.380 eV |
| ▸ | S37 | — | 0.073 | 5.416 eV |
| ▸ | S38 | — | 0.001 | 5.458 eV |
| ▸ | S39 | — | 0.194 | 5.511 eV |
| ▸ | S40 | — | 0.006 | 5.517 eV |
| ▸ | S41 | — | 0.138 | 5.551 eV |
| ▸ | S42 | — | 0.023 | 5.572 eV |
| ▸ | S43 | — | 0.161 | 5.675 eV |
| ▸ | S44 | — | 0.033 | 5.722 eV |
| ▸ | S45 | — | 0.094 | 5.750 eV |
| ▸ | S46 | — | 0.045 | 5.797 eV |
| ▸ | S47 | — | 0.061 | 5.806 eV |
| ▸ | S48 | — | 0.023 | 5.852 eV |
| ▸ | S49 | — | 0.003 | 5.866 eV |
| ▸ | S50 | — | 0.038 | 5.889 eV |
| ▸ | S51 | — | 0.000 | 5.924 eV |
| ▸ | S52 | — | 0.033 | 5.959 eV |
| ▸ | S53 | — | 0.022 | 6.031 eV |
| ▸ | S54 | — | 0.002 | 6.039 eV |
| ▸ | S55 | — | 0.003 | 6.069 eV |
| ▸ | S56 | — | 0.006 | 6.077 eV |
| ▸ | S57 | — | 0.070 | 6.129 eV |
| ▸ | S58 | — | 0.046 | 6.174 eV |
| ▸ | S59 | — | 0.050 | 6.207 eV |
| ▸ | S60 | — | 0.013 | 6.226 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -318322.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 01:52:34
Added 2026-09-15 09:30:55
Legacy ID None
System
Full Name 5-Fluoro-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),2,4(8),5,9,13(21),14,16,19-nonaene
Short Name CID141655056
PubChem CID 141655056
Formula C26H9F3S2Se4
Mass 758.4 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 |
|---|---|---|---|---|---|---|---|
| 2239 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix