Tetradecacyclo[21.19.1.12,18.03,16.04,41.05,14.06,39.07,12.08,37.027,43.029,42.031,40.033,38.022,44]tetratetraconta-1(43),2(44),3(16),4,6,8,10,12,14,17,19,21,23,25,27,29(42),30,32,34,36,38,40-docosaene (C44H18) - #2323

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 B1u 0 0.039 eV
LUMO+2 B3g 0 -0.300 eV
LUMO+1 B2g 0 -1.223 eV
LUMO ● B1u 0 -2.819 eV
HOMO ● B3g 2 -4.897 eV
HOMO-1 Au 2 -6.406 eV
HOMO-2 B1u 2 -7.553 eV
HOMO-3 B3g 2 -7.731 eV
HOMO-4 Au 2 -8.073 eV
HOMO-5 B2g 2 -8.127 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45907.38

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:47:48

Added 2026-09-15 10:52:30

Legacy ID None

System

Full Name Tetradecacyclo[21.19.1.12,18.03,16.04,41.05,14.06,39.07,12.08,37.027,43.029,42.031,40.033,38.022,44]tetratetraconta-1(43),2(44),3(16),4,6,8,10,12,14,17,19,21,23,25,27,29(42),30,32,34,36,38,40-docosaene

Short Name CID85667648

Formula C44H18

Mass 546.6 u

Point Group D2h

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
2323 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM