Dinaphtho[8,1,2-abc:2',1',8'-klm]coronene (C36H16) - #1874

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 B1 0 0.138 eV
LUMO+2 A2 0 0.100 eV
LUMO+1 A2 0 -0.876 eV
LUMO ● B1 0 -1.196 eV
HOMO ● A2 2 -6.412 eV
HOMO-1 B1 2 -6.682 eV
HOMO-2 B1 2 -7.798 eV
HOMO-3 A2 2 -7.949 eV
HOMO-4 A2 2 -8.266 eV
HOMO-5 B1 2 -8.502 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37580.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:01:09

Added 2026-09-14 07:40:13

Legacy ID None

System

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

Short Name CID143000

PubChem CID 143000

Formula C36H16

Mass 448.5 u

Point Group C2v

Orientation yz

Aliases Dinaphtho(8,1,2-abc:2',1',8'-klm)coronene
undecacyclo[18.14.2.0^{2,7}.0^{3,32}.0^{6,11}.0^{8,36}.0^{9,18}.0^{10,15}.0^{23,35}.0^{25,34}.0^{28,33}]hexatriaconta-1(34),2,4,6,8,10(15),11,13,16,18,20(36),21,23(35),24,26,28(33),29,31-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
1874 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM