TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.721 | 3.838 eV |
| ▸ | S2 | A' | 0.745 | 4.153 eV |
| ▸ | S3 | A" | 0.000 | 4.411 eV |
| ▸ | S4 | A' | 0.000 | 4.427 eV |
| ▸ | S5 | A' | 0.166 | 4.645 eV |
| ▸ | S6 | A' | 0.001 | 4.907 eV |
| ▸ | S7 | A" | 0.000 | 4.945 eV |
| ▸ | S8 | A' | 0.392 | 4.954 eV |
| ▸ | S9 | A' | 0.002 | 5.180 eV |
| ▸ | S10 | A" | 0.000 | 5.217 eV |
| ▸ | S11 | A' | 0.372 | 5.269 eV |
| ▸ | S12 | A' | 0.085 | 5.364 eV |
| ▸ | S13 | A" | 0.000 | 5.393 eV |
| ▸ | S14 | A" | 0.000 | 5.498 eV |
| ▸ | S15 | A' | 0.163 | 5.538 eV |
| ▸ | S16 | A' | 0.104 | 5.599 eV |
| ▸ | S17 | A' | 0.069 | 5.714 eV |
| ▸ | S18 | A" | 0.000 | 5.732 eV |
| ▸ | S19 | A' | 0.452 | 5.788 eV |
| ▸ | S20 | A' | 0.015 | 5.844 eV |
| ▸ | S21 | A" | 0.000 | 5.956 eV |
| ▸ | S22 | A' | 0.099 | 6.048 eV |
| ▸ | S23 | A' | 0.004 | 6.154 eV |
| ▸ | S24 | A" | 0.000 | 6.157 eV |
| ▸ | S25 | A' | 0.063 | 6.203 eV |
| ▸ | S26 | A" | 0.000 | 6.266 eV |
| ▸ | S27 | A" | 0.001 | 6.307 eV |
| ▸ | S28 | A' | 0.139 | 6.380 eV |
| ▸ | S29 | A' | 0.063 | 6.419 eV |
| ▸ | S30 | A' | 0.884 | 6.508 eV |
| ▸ | S31 | A' | 0.049 | 6.551 eV |
| ▸ | S32 | A' | 0.332 | 6.592 eV |
| ▸ | S33 | A" | 0.001 | 6.666 eV |
| ▸ | S34 | A" | 0.000 | 6.724 eV |
| ▸ | S35 | A' | 0.224 | 6.744 eV |
| ▸ | S36 | A' | 0.130 | 6.745 eV |
| ▸ | S37 | A' | 0.001 | 6.774 eV |
| ▸ | S38 | A" | 0.000 | 6.803 eV |
| ▸ | S39 | A' | 0.008 | 6.831 eV |
| ▸ | S40 | A" | 0.001 | 6.870 eV |
| ▸ | S41 | A' | 0.170 | 6.873 eV |
| ▸ | S42 | A' | 0.012 | 6.938 eV |
| ▸ | S43 | A" | 0.001 | 6.958 eV |
| ▸ | S44 | A' | 0.016 | 6.979 eV |
| ▸ | S45 | A" | 0.000 | 7.020 eV |
| ▸ | S46 | A' | 0.163 | 7.061 eV |
| ▸ | S47 | A" | 0.000 | 7.061 eV |
| ▸ | S48 | A" | 0.000 | 7.100 eV |
| ▸ | S49 | A" | 0.001 | 7.110 eV |
| ▸ | S50 | A' | 0.009 | 7.148 eV |
| ▸ | S51 | A' | 0.101 | 7.172 eV |
| ▸ | S52 | A" | 0.005 | 7.206 eV |
| ▸ | S53 | A' | 0.003 | 7.230 eV |
| ▸ | S54 | A" | 0.005 | 7.263 eV |
| ▸ | S55 | A' | 0.050 | 7.274 eV |
| ▸ | S56 | A" | 0.010 | 7.292 eV |
| ▸ | S57 | A" | 0.003 | 7.349 eV |
| ▸ | S58 | A' | 0.059 | 7.364 eV |
| ▸ | S59 | A" | 0.000 | 7.377 eV |
| ▸ | S60 | A" | 0.004 | 7.383 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -120825.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:36:12
Added 2026-09-14 08:28:22
Legacy ID None
System
Full Name 5,13,18-Trithia-26-selenaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1,3(14),4(12),6,8,10,15,17(25),19,21,23-undecaene
Short Name CID57913386
PubChem CID 57913386
Formula C22H10S3Se
Mass 449.5 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 |
|---|---|---|---|---|---|---|---|
| 1975 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix