Decacyclo[26.6.2.02,15.03,12.04,9.016,33.019,32.022,31.025,30.029,34]hexatriaconta-1,3(12),4,6,8,10,13,15,17,19(32),20,22(31),23,25(30),26,28,33,35-octadecaene (C36H18) - #2012

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 A 0 0.014 eV
LUMO+2 A 0 -0.254 eV
LUMO+1 A 0 -0.764 eV
LUMO ● A 0 -0.914 eV
HOMO ● A 2 -6.667 eV
HOMO-1 A 2 -6.786 eV
HOMO-2 A 2 -7.442 eV
HOMO-3 A 2 -7.738 eV
HOMO-4 A 2 -8.433 eV
HOMO-5 A 2 -8.527 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37612.32

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:46:07

Legacy ID None

System

Full Name Decacyclo[26.6.2.02,15.03,12.04,9.016,33.019,32.022,31.025,30.029,34]hexatriaconta-1,3(12),4,6,8,10,13,15,17,19(32),20,22(31),23,25(30),26,28,33,35-octadecaene

Short Name benzonaphthocoronene

Formula C36H18

Mass 450.5 u

Point Group C1

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
2012 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM