Undecacyclo[26.6.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{25,35}.0^{32,36}]octatriaconta-1(35),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31,33,37-nonadecaene (C38H18) - #2069

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 0.171 eV
LUMO+2 A 0 -0.380 eV
LUMO+1 A 0 -0.759 eV
LUMO ● A 0 -1.194 eV
HOMO ● A 2 -6.421 eV
HOMO-1 A 2 -6.824 eV
HOMO-2 A 2 -7.258 eV
HOMO-3 A 2 -7.963 eV
HOMO-4 A 2 -8.458 eV
HOMO-5 A 2 -8.603 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39686.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:47:05

Added 2026-09-14 09:13:18

Legacy ID None

System

Full Name Undecacyclo[26.6.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{25,35}.0^{32,36}]octatriaconta-1(35),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31,33,37-nonadecaene

Short Name pyrenocoronene

PubChem CID 129694972

Formula C38H18

Mass 474.6 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
2069 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM