7,16-Dichloro-6,15-dihydro-5,9,14,18-anthrazinetetrone (C28H12Cl2N2O4) - #2322

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.612 eV
LUMO+2 A 0 -1.163 eV
LUMO+1 A 0 -1.791 eV
LUMO ● A 0 -2.248 eV
HOMO ● A 2 -6.727 eV
HOMO-1 A 2 -8.374 eV
HOMO-2 A 2 -9.015 eV
HOMO-3 A 2 -9.112 eV
HOMO-4 A 2 -9.125 eV
HOMO-5 A 2 -9.147 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -65435.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:50:37

Added 2026-09-15 10:51:46

Legacy ID None

System

Full Name 7,16-Dichloro-6,15-dihydro-5,9,14,18-anthrazinetetrone

Short Name Vat Blue 6

PubChem CID 8532

Formula C28H12Cl2N2O4

Mass 511.3 u

Point Group C1

Orientation xz

Aliases 15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
5,9,14,18-Anthrazinetetrone, 7,16-dichloro-6,15-dihydro-
7,16-dichloro-6,15-dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetrone
7,16-Dichlorodinaphtho[2,3-a:2',3'-h]-phenazine-5,9,14,18(6H,15H)-tetraone
7,16-Dichlorodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone
Blue K
D&C Blue 9
Vat Blue K

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
2322 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM