2,8-Dichlorodibenzofuran (C12H6Cl2O) - #1272

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 1.449 eV
LUMO+2 B1 0 0.796 eV
LUMO+1 A2 0 0.520 eV
LUMO ● B1 0 -0.625 eV
HOMO ● B1 2 -7.957 eV
HOMO-1 A2 2 -8.017 eV
HOMO-2 A2 2 -8.940 eV
HOMO-3 B1 2 -9.968 eV
HOMO-4 A1 2 -10.437 eV
HOMO-5 B2 2 -10.494 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39623.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:51:04

Legacy ID None

System

Full Name 2,8-Dichlorodibenzofuran

Short Name 2,8-dichlorodibenzofuran

Formula C12H6Cl2O

Mass 237.1 u

Point Group C2v

Orientation yz

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
1272 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM