1,2-Dibromocoronene (C24H10Br2) - #2043

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 0.280 eV
LUMO+2 A2 0 0.253 eV
LUMO+1 B2 0 -0.957 eV
LUMO ● A2 0 -0.985 eV
HOMO ● A2 2 -7.127 eV
HOMO-1 B2 2 -7.134 eV
HOMO-2 B2 2 -8.439 eV
HOMO-3 A2 2 -8.685 eV
HOMO-4 A2 2 -8.994 eV
HOMO-5 B1 2 -9.149 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -165139.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:00:45

Legacy ID None

System

Full Name 1,2-Dibromocoronene

Short Name dibromcoronen

Formula C24H10Br2

Mass 458.2 u

Point Group C2v

Orientation zx

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
2043 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM