2-Coronen-1-ylcoronene-1-carbaldehyde (C49H22O) - #2184

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 -0.714 eV
LUMO+2 A 0 -0.814 eV
LUMO+1 A 0 -0.873 eV
LUMO ● A 0 -1.285 eV
HOMO ● A 2 -6.966 eV
HOMO-1 A 2 -7.011 eV
HOMO-2 A 2 -7.035 eV
HOMO-3 A 2 -7.147 eV
HOMO-4 A 2 -8.414 eV
HOMO-5 A 2 -8.550 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53205.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:55:41

Added 2026-09-15 08:42:46

Legacy ID None

System

Full Name 2-Coronen-1-ylcoronene-1-carbaldehyde

Short Name bicoronal

Formula C49H22O

Mass 626.7 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
2184 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM