Nonacyclo[22.6.2.02,11.03,8.012,29.015,28.018,27.021,26.025,30]dotriaconta-1,3,5,7,9,11,13,15(28),16,18(27),19,21(26),22,24,29,31-hexadecaene (C32H16) - #2059

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 0.288 eV
LUMO+2 A 0 -0.002 eV
LUMO+1 A 0 -0.774 eV
LUMO ● A 0 -0.839 eV
HOMO ● A 2 -6.717 eV
HOMO-1 A 2 -6.785 eV
HOMO-2 A 2 -7.758 eV
HOMO-3 A 2 -8.140 eV
HOMO-4 A 2 -8.448 eV
HOMO-5 A 2 -8.704 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33432.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:07:54

Legacy ID None

System

Full Name Nonacyclo[22.6.2.02,11.03,8.012,29.015,28.018,27.021,26.025,30]dotriaconta-1,3,5,7,9,11,13,15(28),16,18(27),19,21(26),22,24,29,31-hexadecaene

Short Name naphthocoronene

Formula C32H16

Mass 400.5 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
2059 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM