2,8-Dichlorodibenzofuran (C12H6Cl2O) - #1272

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

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 2026-09-09 10:47:34

Added 2026-09-10 19:51:04

Legacy ID None

System

Full Name 2,8-Dichlorodibenzofuran

Short Name 2,8-dichlorodibenzofuran

PubChem CID 21510

Formula C12H6Cl2O

Mass 237.1 u

Point Group C2v

Orientation yz

Aliases 2,8-Dichlorodibenzo[b,d]furan
4,12-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2,8-dichloro-
DICHLORODIBENZOFURAN, 2,8-
PCDF 16

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Orbital

Intensity Scale
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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