TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.333 | 3.665 eV |
| ▸ | S2 | A' | 0.212 | 4.122 eV |
| ▸ | S3 | A' | 0.011 | 4.164 eV |
| ▸ | S4 | A' | 0.000 | 4.291 eV |
| ▸ | S5 | A" | 0.000 | 4.721 eV |
| ▸ | S6 | A' | 2.031 | 4.873 eV |
| ▸ | S7 | A' | 0.000 | 4.994 eV |
| ▸ | S8 | A' | 0.833 | 5.090 eV |
| ▸ | S9 | A" | 0.000 | 5.255 eV |
| ▸ | S10 | A' | 0.001 | 5.510 eV |
| ▸ | S11 | A' | 0.197 | 5.571 eV |
| ▸ | S12 | A' | 0.067 | 5.632 eV |
| ▸ | S13 | A' | 0.101 | 5.700 eV |
| ▸ | S14 | A' | 0.441 | 5.793 eV |
| ▸ | S15 | A" | 0.000 | 5.873 eV |
| ▸ | S16 | A' | 0.026 | 5.931 eV |
| ▸ | S17 | A' | 0.006 | 6.004 eV |
| ▸ | S18 | A" | 0.000 | 6.094 eV |
| ▸ | S19 | A' | 0.909 | 6.108 eV |
| ▸ | S20 | A' | 0.002 | 6.246 eV |
| ▸ | S21 | A' | 0.006 | 6.324 eV |
| ▸ | S22 | A' | 0.310 | 6.436 eV |
| ▸ | S23 | A' | 0.000 | 6.479 eV |
| ▸ | S24 | A" | 0.000 | 6.487 eV |
| ▸ | S25 | A' | 0.000 | 6.557 eV |
| ▸ | S26 | A' | 0.335 | 6.693 eV |
| ▸ | S27 | A" | 0.000 | 6.750 eV |
| ▸ | S28 | A' | 0.003 | 6.766 eV |
| ▸ | S29 | A" | 0.001 | 6.787 eV |
| ▸ | S30 | A' | 0.439 | 6.818 eV |
| ▸ | S31 | A" | 0.000 | 6.899 eV |
| ▸ | S32 | A" | 0.007 | 6.929 eV |
| ▸ | S33 | A" | 0.000 | 6.940 eV |
| ▸ | S34 | A" | 0.001 | 6.948 eV |
| ▸ | S35 | A' | 0.000 | 6.949 eV |
| ▸ | S36 | A' | 0.015 | 6.969 eV |
| ▸ | S37 | A" | 0.002 | 7.027 eV |
| ▸ | S38 | A" | 0.001 | 7.047 eV |
| ▸ | S39 | A' | 0.022 | 7.076 eV |
| ▸ | S40 | A" | 0.001 | 7.098 eV |
| ▸ | S41 | A' | 0.107 | 7.137 eV |
| ▸ | S42 | A' | 0.009 | 7.188 eV |
| ▸ | S43 | A" | 0.000 | 7.194 eV |
| ▸ | S44 | A' | 0.013 | 7.207 eV |
| ▸ | S45 | A' | 0.059 | 7.280 eV |
| ▸ | S46 | A" | 0.000 | 7.288 eV |
| ▸ | S47 | A' | 0.366 | 7.326 eV |
| ▸ | S48 | A" | 0.000 | 7.355 eV |
| ▸ | S49 | A" | 0.000 | 7.394 eV |
| ▸ | S50 | A" | 0.000 | 7.414 eV |
| ▸ | S51 | A" | 0.000 | 7.454 eV |
| ▸ | S52 | A" | 0.000 | 7.481 eV |
| ▸ | S53 | A" | 0.000 | 7.513 eV |
| ▸ | S54 | A' | 0.010 | 7.536 eV |
| ▸ | S55 | A" | 0.001 | 7.597 eV |
| ▸ | S56 | A' | 0.008 | 7.600 eV |
| ▸ | S57 | A' | 0.007 | 7.617 eV |
| ▸ | S58 | A' | 0.001 | 7.662 eV |
| ▸ | S59 | A" | 0.000 | 7.665 eV |
| ▸ | S60 | A" | 0.003 | 7.690 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45738.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:49:54
Added 2026-09-14 08:26:30
Legacy ID None
System
Full Name 7-Methyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
Short Name CID57894795
PubChem CID 57894795
Formula C23H14S2
Mass 354.5 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 |
|---|---|---|---|---|---|---|---|
| 1970 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix