4,19,25,45-Tetramethyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9,11,13,15(40),16(21),17,19,22(39),23(28),24,26,29(38),30,32,34,36,43(48),44,46-tetracosaene (C52H32) - #2269

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 0.351 eV
LUMO+2 B1 0 -0.710 eV
LUMO+1 B3 0 -0.809 eV
LUMO ● B2 0 -0.908 eV
HOMO ● B1 2 -6.400 eV
HOMO-1 A 2 -6.437 eV
HOMO-2 B2 2 -6.786 eV
HOMO-3 B2 2 -7.861 eV
HOMO-4 B3 2 -7.967 eV
HOMO-5 B3 2 -8.249 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54429.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 14:39:46

Added 2026-09-15 10:02:40

Legacy ID None

System

Full Name 4,19,25,45-Tetramethyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9,11,13,15(40),16(21),17,19,22(39),23(28),24,26,29(38),30,32,34,36,43(48),44,46-tetracosaene

Short Name CID168328082

Formula C52H32

Mass 656.8 u

Point Group D2

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
2269 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM