Icosacyclo[19.13.11.1023,45.110,14.127,31.132,35.04,36.06,38.08,40.015,43.018,44.025,53.037,50.039,48.041,58.042,47.046,55.049,54.051,56.052,57]octapentaconta-1,3,5,7,9,11,13,15(43),16,18(44),19,21,23(55),24,26,28,30,32(56),33,35,37,39,41(58),42(47),45,48,50,52(57),53-nonacosaene-2-carbonyl chloride (C59H19ClO) - #2261

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 -0.624 eV
LUMO+2 A 0 -1.057 eV
LUMO+1 A 0 -1.630 eV
LUMO ● A 0 -2.935 eV
HOMO ● A 2 -5.141 eV
HOMO-1 A 2 -6.529 eV
HOMO-2 A 2 -7.322 eV
HOMO-3 A 2 -7.715 eV
HOMO-4 A 2 -7.769 eV
HOMO-5 A 2 -8.107 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -76049.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 02:18:33

Added 2026-09-15 09:52:19

Legacy ID None

System

Full Name Icosacyclo[19.13.11.1023,45.110,14.127,31.132,35.04,36.06,38.08,40.015,43.018,44.025,53.037,50.039,48.041,58.042,47.046,55.049,54.051,56.052,57]octapentaconta-1,3,5,7,9,11,13,15(43),16,18(44),19,21,23(55),24,26,28,30,32(56),33,35,37,39,41(58),42(47),45,48,50,52(57),53-nonacosaene-2-carbonyl chloride

Short Name CID162406338

Formula C59H19ClO

Mass 779.2 u

Point Group C1

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
2261 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM