Dodecacyclo[34.6.2.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42]tetratetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43-docosaene (C44H22) - #2279

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 0.271 eV
LUMO+2 A' 0 -0.534 eV
LUMO+1 A' 0 -0.935 eV
LUMO ● A" 0 -1.021 eV
HOMO ● A' 2 -6.524 eV
HOMO-1 A" 2 -6.662 eV
HOMO-2 A" 2 -7.227 eV
HOMO-3 A" 2 -8.147 eV
HOMO-4 A' 2 -8.230 eV
HOMO-5 A' 2 -8.530 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45971.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 00:22:54

Added 2026-09-15 10:12:14

Legacy ID None

System

Full Name Dodecacyclo[34.6.2.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42]tetratetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43-docosaene

Short Name CID21087821

Formula C44H22

Mass 550.7 u

Point Group Cs

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
2279 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM