3,12,16,17-Tetrachloroviolanthrene-5,10-dione (C34H12Cl4O2) - #2312

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.509 eV
LUMO+2 B 0 -0.983 eV
LUMO+1 A 0 -1.443 eV
LUMO ● B 0 -2.750 eV
HOMO ● A 2 -7.155 eV
HOMO-1 B 2 -8.344 eV
HOMO-2 A 2 -8.492 eV
HOMO-3 B 2 -8.758 eV
HOMO-4 A 2 -8.891 eV
HOMO-5 A 2 -9.195 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -89628.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 04:14:51

Added 2026-09-15 10:42:07

Legacy ID None

System

Full Name 3,12,16,17-Tetrachloroviolanthrene-5,10-dione

Short Name Vat Blue 22

PubChem CID 61399

Formula C34H12Cl4O2

Mass 594.3 u

Point Group C2

Orientation xz

Aliases 3,12,16,17-Tetrachloroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
9,24,30,34-tetrachlorononacyclo[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(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 3,12,16,17-tetrachloro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 3,12,16,17-tetrachloro-
C.I. VAT BLUE 22
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione, 3,12,16,17-tetrachloro-
Dinaphtho[1,2,3-cd:3',2',1'-lm]perylene-5,10-dione, 3,12,16,17-tetrachloro-
Indanthren Navy Blue TRR
Palanthrene Navy Blue RB

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2312 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM