Hexabenzo[a,d,g,j,m,p]coronene (C48H24) - #2366

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 A 0 0.261 eV
LUMO+2 B1 0 -0.850 eV
LUMO+1 B3 0 -0.944 eV
LUMO ● B2 0 -1.012 eV
HOMO ● B1 2 -6.505 eV
HOMO-1 A 2 -6.640 eV
HOMO-2 B2 2 -6.917 eV
HOMO-3 B2 2 -8.101 eV
HOMO-4 B3 2 -8.131 eV
HOMO-5 A 2 -8.490 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50151.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 05:53:03

Added 2026-09-15 11:34:15

Legacy ID None

System

Full Name Hexabenzo[a,d,g,j,m,p]coronene

Short Name hexabenzo(a,d,g,j,m,p)coronene

PubChem CID 66107

Formula C48H24

Mass 600.7 u

Point Group D2

Orientation xy

Aliases tridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene

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
2366 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM