Dibenzo[a,d]coronene (C32H16) - #2039

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.291 eV
LUMO+2 B 0 0.130 eV
LUMO+1 A 0 -0.666 eV
LUMO ● B 0 -0.972 eV
HOMO ● B 2 -6.568 eV
HOMO-1 A 2 -6.921 eV
HOMO-2 B 2 -7.916 eV
HOMO-3 B 2 -8.269 eV
HOMO-4 A 2 -8.384 eV
HOMO-5 A 2 -8.670 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33432.29

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 07:38:25

Added 2026-09-14 08:58:55

Legacy ID None

System

Full Name Dibenzo[a,d]coronene

Short Name dibenzocoronene

PubChem CID 22134045

Formula C32H16

Mass 400.5 u

Point Group C2

Orientation zx

Aliases nonacyclo[22.6.2.0^{2,7}.0^{8,29}.0^{9,14}.0^{15,28}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1(30),2,4,6,8(29),9,11,13,15(28),16,18(27),19,21(26),22,24,31-hexadecaene

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
2039 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM