4,12-Dimethylundecacyclo[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(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (C42H24) - #2120

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 0.245 eV
LUMO+2 B 0 -0.382 eV
LUMO+1 A 0 -0.612 eV
LUMO ● B 0 -0.981 eV
HOMO ● B 2 -6.331 eV
HOMO-1 A 2 -6.894 eV
HOMO-2 B 2 -7.273 eV
HOMO-3 B 2 -8.013 eV
HOMO-4 A 2 -8.160 eV
HOMO-5 A 2 -8.463 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43931.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:31:50

Added 2026-09-15 07:42:35

Legacy ID None

System

Full Name 4,12-Dimethylundecacyclo[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(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

Short Name CID102131289

Formula C42H24

Mass 528.7 u

Point Group C2

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
2120 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM