16,17-Dimethoxyviolanthrene-5,10-dione (C36H20O4) - #2284

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.036 eV
LUMO+2 B 0 -0.479 eV
LUMO+1 A 0 -0.934 eV
LUMO ● B 0 -2.238 eV
HOMO ● A 2 -6.369 eV
HOMO-1 B 2 -7.962 eV
HOMO-2 A 2 -8.189 eV
HOMO-3 B 2 -8.247 eV
HOMO-4 A 2 -8.274 eV
HOMO-5 A 2 -8.711 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45832.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:03:04

Added 2026-09-15 10:16:39

Legacy ID None

System

Full Name 16,17-Dimethoxyviolanthrene-5,10-dione

Short Name Vat Green 1

PubChem CID 31410

Formula C36H20O4

Mass 516.6 u

Point Group C2

Orientation yz

Aliases 16,17-Dimethoxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione
16,17-Dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
30,34-dimethoxynonacyclo[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, 16,17-dimethoxy-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dimethoxy-
CI VAT GREEN 1
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione, 16,17-dimethoxy-
Dinaphtho[1,2,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dimethoxy-
Jade Green Base
Zelen kypova 1

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
2284 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM