2,8-Dibromodibenzofuran (C12H6Br2O) - #1271

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 B2 0 1.093 eV
LUMO+2 B1 0 0.735 eV
LUMO+1 A2 0 0.457 eV
LUMO ● B1 0 -0.659 eV
HOMO ● B1 2 -7.952 eV
HOMO-1 A2 2 -8.028 eV
HOMO-2 A2 2 -8.868 eV
HOMO-3 A1 2 -9.778 eV
HOMO-4 B2 2 -9.794 eV
HOMO-5 B1 2 -9.826 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -154676.54

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:50:56

Legacy ID None

System

Full Name 2,8-Dibromodibenzofuran

Short Name 2,8-dibromodibenzofuran

Formula C12H6Br2O

Mass 326.0 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
1271 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM