4,11-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C20H10Cl2N2O2) - #1792

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.545 eV
LUMO+2 Au 0 -0.118 eV
LUMO+1 Bg 0 -0.484 eV
LUMO ● Au 0 -1.654 eV
HOMO ● Bg 2 -7.035 eV
HOMO-1 Au 2 -8.120 eV
HOMO-2 Bg 2 -8.861 eV
HOMO-3 Au 2 -8.875 eV
HOMO-4 Bu 2 -8.936 eV
HOMO-5 Ag 2 -8.990 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53013.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 05:11:20

Added 2026-09-14 06:58:49

Legacy ID None

System

Full Name 4,11-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name 4,11-dichloroquinacridone

PubChem CID 76529

Formula C20H10Cl2N2O2

Mass 381.2 u

Point Group C2h

Orientation xy

Aliases 4,11 DCQA
4,11-dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
DICHLORO-5,12-DIHYDROQUINO(2,3-B)ACRIDINE-7,14-DIONE, 4,11-
Quino(2,3-b)acridine-7,14-dione, 4,11-dichloro-5,12-dihydro-
Quino[2,3-b]acridine-7,14-dione, 4,11-dichloro-5,12-dihydro-

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
1792 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM