Benzo[a]coronene (C28H14) - #2001

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 0.458 eV
LUMO+2 B2 0 0.153 eV
LUMO+1 A2 0 -0.568 eV
LUMO ● B2 0 -0.832 eV
HOMO ● A2 2 -6.700 eV
HOMO-1 B2 2 -6.982 eV
HOMO-2 A2 2 -8.152 eV
HOMO-3 B2 2 -8.348 eV
HOMO-4 A2 2 -8.471 eV
HOMO-5 B2 2 -8.984 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29252.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 00:44:48

Added 2026-09-14 08:40:56

Legacy ID None

System

Full Name Benzo[a]coronene

Short Name benzo[a]coronene

PubChem CID 9114

Formula C28H14

Mass 350.4 u

Point Group C2v

Orientation zx

Aliases BENZO(A)CORONENE
Benzocoronene
octacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene

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
2001 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM