Undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (C40H20) - #2372

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 0.188 eV
LUMO+2 Bu 0 -0.462 eV
LUMO+1 Ag 0 -0.688 eV
LUMO ● Bg 0 -1.069 eV
HOMO ● Bu 2 -6.454 eV
HOMO-1 Au 2 -6.949 eV
HOMO-2 Bg 2 -7.329 eV
HOMO-3 Bg 2 -8.157 eV
HOMO-4 Ag 2 -8.335 eV
HOMO-5 Bu 2 -8.563 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41792.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:54:54

Added 2026-09-15 11:39:27

Legacy ID None

System

Full Name Undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

Short Name tetrabenzo[a,d,j,m]coronene

Formula C40H20

Mass 500.6 u

Point Group C2h

Orientation zx

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
2372 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM