TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.089 | 3.481 eV |
| ▸ | S2 | A' | 0.637 | 3.895 eV |
| ▸ | S3 | A' | 0.008 | 4.049 eV |
| ▸ | S4 | A' | 0.014 | 4.216 eV |
| ▸ | S5 | A' | 0.010 | 4.652 eV |
| ▸ | S6 | A' | 0.222 | 4.669 eV |
| ▸ | S7 | A" | 0.000 | 4.715 eV |
| ▸ | S8 | A' | 0.010 | 4.736 eV |
| ▸ | S9 | A" | 0.000 | 4.870 eV |
| ▸ | S10 | A' | 0.284 | 4.899 eV |
| ▸ | S11 | A" | 0.000 | 4.963 eV |
| ▸ | S12 | A' | 0.088 | 5.019 eV |
| ▸ | S13 | A' | 0.220 | 5.042 eV |
| ▸ | S14 | A' | 0.045 | 5.194 eV |
| ▸ | S15 | A' | 0.021 | 5.264 eV |
| ▸ | S16 | A" | 0.001 | 5.284 eV |
| ▸ | S17 | A" | 0.000 | 5.309 eV |
| ▸ | S18 | A' | 0.052 | 5.321 eV |
| ▸ | S19 | A" | 0.000 | 5.322 eV |
| ▸ | S20 | A' | 0.043 | 5.407 eV |
| ▸ | S21 | A" | 0.000 | 5.503 eV |
| ▸ | S22 | A' | 0.191 | 5.527 eV |
| ▸ | S23 | A" | 0.000 | 5.565 eV |
| ▸ | S24 | A' | 0.715 | 5.594 eV |
| ▸ | S25 | A" | 0.000 | 5.631 eV |
| ▸ | S26 | A' | 0.049 | 5.700 eV |
| ▸ | S27 | A' | 0.034 | 5.733 eV |
| ▸ | S28 | A' | 0.013 | 5.801 eV |
| ▸ | S29 | A' | 0.138 | 5.897 eV |
| ▸ | S30 | A" | 0.000 | 5.911 eV |
| ▸ | S31 | A' | 0.124 | 5.949 eV |
| ▸ | S32 | A" | 0.000 | 6.019 eV |
| ▸ | S33 | A' | 0.004 | 6.022 eV |
| ▸ | S34 | A' | 0.077 | 6.047 eV |
| ▸ | S35 | A" | 0.000 | 6.099 eV |
| ▸ | S36 | A" | 0.001 | 6.153 eV |
| ▸ | S37 | A' | 0.338 | 6.175 eV |
| ▸ | S38 | A' | 0.296 | 6.242 eV |
| ▸ | S39 | A" | 0.000 | 6.357 eV |
| ▸ | S40 | A' | 0.061 | 6.359 eV |
| ▸ | S41 | A' | 0.250 | 6.378 eV |
| ▸ | S42 | A" | 0.000 | 6.387 eV |
| ▸ | S43 | A' | 0.003 | 6.492 eV |
| ▸ | S44 | A' | 0.077 | 6.510 eV |
| ▸ | S45 | A' | 0.031 | 6.554 eV |
| ▸ | S46 | A" | 0.004 | 6.568 eV |
| ▸ | S47 | A' | 0.020 | 6.585 eV |
| ▸ | S48 | A" | 0.000 | 6.603 eV |
| ▸ | S49 | A' | 0.043 | 6.610 eV |
| ▸ | S50 | A" | 0.000 | 6.628 eV |
| ▸ | S51 | A" | 0.000 | 6.678 eV |
| ▸ | S52 | A' | 0.000 | 6.680 eV |
| ▸ | S53 | A" | 0.000 | 6.750 eV |
| ▸ | S54 | A' | 0.035 | 6.763 eV |
| ▸ | S55 | A' | 0.015 | 6.798 eV |
| ▸ | S56 | A" | 0.000 | 6.832 eV |
| ▸ | S57 | A' | 0.042 | 6.840 eV |
| ▸ | S58 | A" | 0.001 | 6.852 eV |
| ▸ | S59 | A' | 0.093 | 6.876 eV |
| ▸ | S60 | A" | 0.000 | 6.896 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -206596.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:46:55
Added 2026-09-15 09:05:42
Legacy ID None
System
Full Name 17-(3-Fluoroselenophen-2-yl)-6-(3-fluorothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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 CID141654998
PubChem CID 141654998
Formula C26H10F2S4Se2
Mass 646.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2210 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix