REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | -1.090 eV | ||
| LUMO+2 | A' | 0 | -1.382 eV | ||
| LUMO+1 | A" | 0 | -1.711 eV | ||
| LUMO ● | A' | 0 | -3.024 eV | ||
| HOMO ● | A" | 2 | -7.400 eV | ||
| HOMO-1 | A' | 2 | -8.775 eV | ||
| HOMO-2 | A" | 2 | -8.840 eV | ||
| HOMO-3 | A" | 2 | -9.111 eV | ||
| HOMO-4 | A' | 2 | -9.112 eV | ||
| HOMO-5 | A" | 2 | -9.266 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50730.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:36:28
Added 2026-09-15 10:18:34
Legacy ID None
System
Full Name 15,18-Dinitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name Vat Black K
PubChem CID 49852
Formula C34H14N2O6
Mass 546.5 u
Point Group Cs
Orientation zx
Aliases
29,33-dinitrononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 15,18-dinitro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 15,18-dinitro-
Vat Black S
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2286 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix