Dinaphtho[8,1,2-abc:8',1',2'-jkl]coronene (C36H16) - #1857

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 Au 0 0.238 eV
LUMO+2 Au 0 -0.328 eV
LUMO+1 Bg 0 -0.575 eV
LUMO ● Bg 0 -1.419 eV
HOMO ● Au 2 -6.163 eV
HOMO-1 Au 2 -7.050 eV
HOMO-2 Bg 2 -7.375 eV
HOMO-3 Bg 2 -8.210 eV
HOMO-4 Bg 2 -8.337 eV
HOMO-5 Au 2 -8.521 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37580.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:00:13

Added 2026-09-14 07:31:12

Legacy ID None

System

Full Name Dinaphtho[8,1,2-abc:8',1',2'-jkl]coronene

Short Name CID136004

PubChem CID 136004

Formula C36H16

Mass 448.5 u

Point Group C2h

Orientation xy

Aliases Dinaphtho(8,1,2-abc:8',1',2'-jkl)coronene
undecacyclo[18.14.2.0^{2,19}.0^{3,16}.0^{4,33}.0^{5,14}.0^{6,11}.0^{7,32}.0^{24,36}.0^{27,35}.0^{29,34}]hexatriaconta-1(35),2(19),3(16),4,6(11),7,9,12,14,17,20,22,24(36),25,27,29(34),30,32-octadecaene

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
1857 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM