Undecacyclo[30.6.2.02,7.08,37.09,14.015,36.016,21.022,35.023,28.029,34.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20,22(35),23,25,27,29(34),30,32,39-icosaene (C40H20) - #2373

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 A 0 0.333 eV
LUMO+2 B 0 -0.285 eV
LUMO+1 B 0 -0.947 eV
LUMO ● A 0 -0.979 eV
HOMO ● A 2 -6.574 eV
HOMO-1 B 2 -6.635 eV
HOMO-2 B 2 -7.512 eV
HOMO-3 A 2 -8.199 eV
HOMO-4 B 2 -8.248 eV
HOMO-5 A 2 -8.537 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41792.02

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:10:34

Added 2026-09-15 11:40:15

Legacy ID None

System

Full Name Undecacyclo[30.6.2.02,7.08,37.09,14.015,36.016,21.022,35.023,28.029,34.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20,22(35),23,25,27,29(34),30,32,39-icosaene

Short Name tetrabenzocoronene

Formula C40H20

Mass 500.6 u

Point Group C2

Orientation yz

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
2373 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM