4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (C8Cl2N2O2) - #1601

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+2 B2 0 -0.299 eV
LUMO+1 A2 0 -1.910 eV
LUMO ● A2 0 -4.049 eV
HOMO ● B2 2 -10.030 eV
HOMO-1 B1 2 -10.892 eV
HOMO-2 B2 2 -10.926 eV
HOMO-3 A1 2 -11.189 eV
HOMO-4 B1 2 -11.453 eV
HOMO-5 A1 2 -12.117 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40402.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:11:50

Added 2026-09-10 21:03:43

Legacy ID None

System

Full Name 4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

Short Name DDQ

PubChem CID 6775

Formula C8Cl2N2O2

Mass 227.0 u

Point Group C2v

Orientation zx

Aliases 2,3 dichloro,5,6 dicyano-benzoquinone
2,3 dichloro-5,6-dicyano 1,4benzoquinone
2,3 dichloro-5,6-dicyano-1,4-benzoquinone
2,3 dichloro-5,6-dicyanobenzoquinone
2,3- dichloro-5,6-dicyano-1,4-benzoquinone
2,3-dichloro 5,6-dicyano-1,4-benzoquinone
2,3-dichloro 5,6-dicyanobenzoquinone
2,3-dichloro-5, 6-dicyano-1,4-benzoquinone
dichloro dicyano benzoquinone
dichloro-dicyano benzoquinone

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
1601 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM