Decacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene (C36H18) - #2084

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2 0 0.276 eV
LUMO+2 B2 0 -0.343 eV
LUMO+1 A2 0 -0.729 eV
LUMO ● B2 0 -0.729 eV
HOMO ● A2 2 -6.813 eV
HOMO-1 B2 2 -6.813 eV
HOMO-2 A2 2 -7.581 eV
HOMO-3 A2 2 -8.342 eV
HOMO-4 B2 2 -8.342 eV
HOMO-5 A2 2 -8.634 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37612.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:22:31

Added 2026-09-14 09:21:37

Legacy ID None

System

Full Name Decacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene

Short Name tribenzo(a,d,g)coronene

Formula C36H18

Mass 450.5 u

Point Group C2v

Orientation xy

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
2084 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM