Decacyclo[28.12.0.02,15.04,13.06,11.016,29.018,27.020,25.032,41.034,39]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene (C42H24) - #2182

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 B2 0 0.237 eV
LUMO+2 A2 0 -0.990 eV
LUMO+1 B2 0 -0.990 eV
LUMO ● B2 0 -1.454 eV
HOMO ● A2 2 -6.407 eV
HOMO-1 A2 2 -6.698 eV
HOMO-2 B2 2 -6.698 eV
HOMO-3 A2 2 -7.851 eV
HOMO-4 B2 2 -7.851 eV
HOMO-5 A2 2 -8.534 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43929.87

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:03:48

Added 2026-09-15 08:40:57

Legacy ID None

System

Full Name Decacyclo[28.12.0.02,15.04,13.06,11.016,29.018,27.020,25.032,41.034,39]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene

Short Name anthra[2,3-j]heptaphene

Formula C42H24

Mass 528.7 u

Point Group C2v

Orientation yx

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
2182 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM