2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione (C6Cl4O2) - #1592

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+2 Ag 0 0.564 eV
LUMO+1 Au 0 -0.342 eV
LUMO ● B3g 0 -3.111 eV
HOMO ● B2g 2 -9.291 eV
HOMO-1 B1u 2 -9.922 eV
HOMO-2 B1g 2 -10.209 eV
HOMO-3 B3u 2 -10.566 eV
HOMO-4 B1g 2 -10.875 eV
HOMO-5 B2u 2 -11.121 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -60397.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:01:28

Legacy ID None

System

Full Name 2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione

Short Name chloranil

Formula C6Cl4O2

Mass 245.9 u

Point Group D2h

Orientation xy

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
1592 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM