REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B1 | 0 | -0.207 eV | ||
| LUMO+2 | B1 | 0 | -0.593 eV | ||
| LUMO+1 | A2 | 0 | -0.988 eV | ||
| LUMO ● | B1 | 0 | -2.473 eV | ||
| HOMO ● | A2 | 2 | -6.761 eV | ||
| HOMO-1 | B1 | 2 | -8.244 eV | ||
| HOMO-2 | A2 | 2 | -8.362 eV | ||
| HOMO-3 | A2 | 2 | -8.705 eV | ||
| HOMO-4 | B1 | 2 | -8.792 eV | ||
| HOMO-5 | A1 | 2 | -8.841 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39600.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:29:55
Added 2026-09-14 08:35:33
Legacy ID None
System
Full Name 5,10-Violanthrenedione
Short Name Violanthrone
PubChem CID 8317
Formula C34H16O2
Mass 456.5 u
Point Group C2v
Orientation yz
Aliases
5,10-Violanthrene dione
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Bianthrone A
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione
Dinaphtho(1,3-cd:3',2',1'-lm)perylene-5,10-dione
Dinaphtho[1,3-cd:3',2',1'-lm]perylene-5,10-dione
nonacyclo[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(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
Vat Blue 20
Vat Blue20
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 |
|---|---|---|---|---|---|---|---|
| 1990 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix