Dibenzo[bc,ef]coronene (C30H14) - #2030

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 0.392 eV
LUMO+2 B2 0 0.070 eV
LUMO+1 A2 0 -0.157 eV
LUMO ● B2 0 -1.588 eV
HOMO ● A2 2 -6.008 eV
HOMO-1 B2 2 -7.432 eV
HOMO-2 A2 2 -7.764 eV
HOMO-3 B2 2 -8.123 eV
HOMO-4 A2 2 -8.352 eV
HOMO-5 A2 2 -8.975 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31326.20

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 03:23:03

Added 2026-09-14 08:54:38

Legacy ID None

System

Full Name Dibenzo[bc,ef]coronene

Short Name dibenzo(bc,ef)coronene

PubChem CID 123029

Formula C30H14

Mass 374.4 u

Point Group C2v

Orientation zx

Aliases nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,29}.0^{5,10}.0^{6,27}.0^{21,30}.0^{23,28}]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaene

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
2030 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM