TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.053 | 3.743 eV |
| ▸ | S2 | A' | 0.015 | 3.883 eV |
| ▸ | S3 | A" | 0.000 | 4.296 eV |
| ▸ | S4 | A' | 0.186 | 4.467 eV |
| ▸ | S5 | A' | 0.992 | 4.681 eV |
| ▸ | S6 | A' | 0.265 | 4.873 eV |
| ▸ | S7 | A" | 0.000 | 4.902 eV |
| ▸ | S8 | A' | 0.191 | 4.932 eV |
| ▸ | S9 | A" | 0.000 | 5.102 eV |
| ▸ | S10 | A' | 0.167 | 5.394 eV |
| ▸ | S11 | A' | 0.076 | 5.496 eV |
| ▸ | S12 | A' | 0.076 | 5.576 eV |
| ▸ | S13 | A' | 0.093 | 5.697 eV |
| ▸ | S14 | A' | 0.083 | 5.925 eV |
| ▸ | S15 | A' | 0.307 | 5.936 eV |
| ▸ | S16 | A" | 0.000 | 5.944 eV |
| ▸ | S17 | A' | 0.066 | 6.218 eV |
| ▸ | S18 | A" | 0.000 | 6.247 eV |
| ▸ | S19 | A' | 0.564 | 6.290 eV |
| ▸ | S20 | A' | 0.019 | 6.301 eV |
| ▸ | S21 | A" | 0.000 | 6.309 eV |
| ▸ | S22 | A' | 0.417 | 6.438 eV |
| ▸ | S23 | A' | 0.181 | 6.496 eV |
| ▸ | S24 | A' | 0.221 | 6.577 eV |
| ▸ | S25 | A' | 0.069 | 6.719 eV |
| ▸ | S26 | A" | 0.001 | 6.737 eV |
| ▸ | S27 | A" | 0.000 | 6.769 eV |
| ▸ | S28 | A' | 0.015 | 6.818 eV |
| ▸ | S29 | A' | 0.006 | 6.868 eV |
| ▸ | S30 | A" | 0.001 | 6.899 eV |
| ▸ | S31 | A' | 0.059 | 7.028 eV |
| ▸ | S32 | A' | 0.340 | 7.109 eV |
| ▸ | S33 | A' | 0.001 | 7.182 eV |
| ▸ | S34 | A" | 0.003 | 7.217 eV |
| ▸ | S35 | A' | 0.006 | 7.276 eV |
| ▸ | S36 | A" | 0.000 | 7.283 eV |
| ▸ | S37 | A' | 0.222 | 7.314 eV |
| ▸ | S38 | A" | 0.000 | 7.363 eV |
| ▸ | S39 | A' | 0.055 | 7.410 eV |
| ▸ | S40 | A" | 0.000 | 7.415 eV |
| ▸ | S41 | A" | 0.001 | 7.419 eV |
| ▸ | S42 | A' | 0.290 | 7.464 eV |
| ▸ | S43 | A" | 0.001 | 7.500 eV |
| ▸ | S44 | A' | 0.042 | 7.530 eV |
| ▸ | S45 | A" | 0.000 | 7.536 eV |
| ▸ | S46 | A" | 0.003 | 7.594 eV |
| ▸ | S47 | A" | 0.002 | 7.626 eV |
| ▸ | S48 | A' | 0.062 | 7.648 eV |
| ▸ | S49 | A" | 0.000 | 7.652 eV |
| ▸ | S50 | A" | 0.000 | 7.674 eV |
| ▸ | S51 | A" | 0.000 | 7.717 eV |
| ▸ | S52 | A' | 0.031 | 7.740 eV |
| ▸ | S53 | A" | 0.003 | 7.801 eV |
| ▸ | S54 | A' | 0.065 | 7.841 eV |
| ▸ | S55 | A" | 0.000 | 7.844 eV |
| ▸ | S56 | A" | 0.004 | 7.858 eV |
| ▸ | S57 | A" | 0.000 | 7.938 eV |
| ▸ | S58 | A' | 0.268 | 7.948 eV |
| ▸ | S59 | A" | 0.002 | 7.971 eV |
| ▸ | S60 | A" | 0.001 | 7.993 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38802.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:00:42
Added 2026-09-10 20:28:58
Legacy ID None
System
Full Name 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Short Name CID11067837
PubChem CID 11067837
Formula C20H10N2O2S
Mass 342.4 u
Point Group Cs
Orientation yx
Aliases 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
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 |
|---|---|---|---|---|---|---|---|
| 1463 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix