REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.873 eV | ||
| LUMO+2 | A" | 0 | 0.634 eV | ||
| LUMO+1 | A" | 0 | -0.695 eV | ||
| LUMO ● | A" | 0 | -1.271 eV | ||
| HOMO ● | A" | 2 | -7.341 eV | ||
| HOMO-1 | A" | 2 | -7.527 eV | ||
| HOMO-2 | A" | 2 | -8.074 eV | ||
| HOMO-3 | A" | 2 | -8.903 eV | ||
| HOMO-4 | A" | 2 | -9.102 eV | ||
| HOMO-5 | A' | 2 | -9.274 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
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Scene
| 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