TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.233 | 3.219 eV |
| ▸ | S2 | A' | 0.019 | 3.788 eV |
| ▸ | S3 | A' | 0.118 | 3.858 eV |
| ▸ | S4 | A' | 0.387 | 4.086 eV |
| ▸ | S5 | A' | 0.030 | 4.457 eV |
| ▸ | S6 | A" | 0.000 | 4.629 eV |
| ▸ | S7 | A' | 1.179 | 4.662 eV |
| ▸ | S8 | A' | 1.874 | 4.710 eV |
| ▸ | S9 | A' | 0.413 | 5.031 eV |
| ▸ | S10 | A' | 0.567 | 5.133 eV |
| ▸ | S11 | A" | 0.000 | 5.171 eV |
| ▸ | S12 | A' | 0.015 | 5.283 eV |
| ▸ | S13 | A' | 0.015 | 5.424 eV |
| ▸ | S14 | A' | 0.008 | 5.527 eV |
| ▸ | S15 | A' | 0.007 | 5.583 eV |
| ▸ | S16 | A' | 0.015 | 5.672 eV |
| ▸ | S17 | A' | 0.528 | 5.780 eV |
| ▸ | S18 | A' | 0.043 | 5.839 eV |
| ▸ | S19 | A" | 0.000 | 5.857 eV |
| ▸ | S20 | A' | 0.207 | 5.948 eV |
| ▸ | S21 | A' | 0.438 | 5.966 eV |
| ▸ | S22 | A" | 0.000 | 6.043 eV |
| ▸ | S23 | A' | 0.252 | 6.103 eV |
| ▸ | S24 | A' | 0.072 | 6.244 eV |
| ▸ | S25 | A' | 0.144 | 6.294 eV |
| ▸ | S26 | A' | 0.165 | 6.324 eV |
| ▸ | S27 | A' | 0.104 | 6.369 eV |
| ▸ | S28 | A" | 0.000 | 6.376 eV |
| ▸ | S29 | A" | 0.000 | 6.445 eV |
| ▸ | S30 | A" | 0.000 | 6.482 eV |
| ▸ | S31 | A' | 0.033 | 6.497 eV |
| ▸ | S32 | A' | 0.038 | 6.586 eV |
| ▸ | S33 | A' | 0.334 | 6.642 eV |
| ▸ | S34 | A" | 0.000 | 6.646 eV |
| ▸ | S35 | A' | 0.018 | 6.687 eV |
| ▸ | S36 | A" | 0.000 | 6.731 eV |
| ▸ | S37 | A' | 0.016 | 6.759 eV |
| ▸ | S38 | A' | 0.014 | 6.785 eV |
| ▸ | S39 | A" | 0.006 | 6.810 eV |
| ▸ | S40 | A" | 0.002 | 6.822 eV |
| ▸ | S41 | A" | 0.000 | 6.828 eV |
| ▸ | S42 | A" | 0.000 | 6.875 eV |
| ▸ | S43 | A' | 0.016 | 6.889 eV |
| ▸ | S44 | A' | 0.133 | 6.921 eV |
| ▸ | S45 | A" | 0.001 | 6.957 eV |
| ▸ | S46 | A" | 0.000 | 6.972 eV |
| ▸ | S47 | A' | 0.004 | 7.025 eV |
| ▸ | S48 | A' | 0.005 | 7.036 eV |
| ▸ | S49 | A" | 0.000 | 7.044 eV |
| ▸ | S50 | A" | 0.001 | 7.064 eV |
| ▸ | S51 | A' | 0.067 | 7.108 eV |
| ▸ | S52 | A' | 0.098 | 7.137 eV |
| ▸ | S53 | A" | 0.001 | 7.168 eV |
| ▸ | S54 | A' | 0.008 | 7.183 eV |
| ▸ | S55 | A" | 0.000 | 7.226 eV |
| ▸ | S56 | A' | 0.027 | 7.263 eV |
| ▸ | S57 | A" | 0.000 | 7.319 eV |
| ▸ | S58 | A" | 0.000 | 7.324 eV |
| ▸ | S59 | A' | 0.094 | 7.357 eV |
| ▸ | S60 | A" | 0.000 | 7.370 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48849.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:02:36
Added 2026-09-14 07:16:01
Legacy ID None
System
Full Name 3,15-Dithiaheptacyclo[14.12.0.0^{2,14}.0^{4,13}.0^{6,11}.0^{18,27}.0^{20,25}]octacosa-1(28),2(14),4,6,8,10,12,16,18,20,22,24,26-tridecaene
Short Name CID118333944
PubChem CID 118333944
Formula C26H14S2
Mass 390.5 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 |
|---|---|---|---|---|---|---|---|
| 1827 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix