1,9-Dichlorodibenzofuran (C12H6Cl2O) - #1193

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 1.534 eV
LUMO+2 B1 0 0.978 eV
LUMO+1 A2 0 0.576 eV
LUMO ● B1 0 -0.516 eV
HOMO ● B1 2 -7.930 eV
HOMO-1 A2 2 -7.930 eV
HOMO-2 A2 2 -8.720 eV
HOMO-3 B2 2 -9.692 eV
HOMO-4 B1 2 -9.931 eV
HOMO-5 B1 2 -10.839 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39623.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:36:49

Legacy ID None

System

Full Name 1,9-Dichlorodibenzofuran

Short Name 1,9-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
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1193 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM