Palladium(II) 2,3-naphthalocyanine (C48H24N8Pd) - #2347

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 A1 0 -0.592 eV
LUMO+2 A1 0 -0.768 eV
LUMO+1 B2 0 -2.061 eV
LUMO ● B1 0 -2.061 eV
HOMO ● A2 2 -5.556 eV
HOMO-1 B2 2 -7.580 eV
HOMO-2 B1 2 -7.580 eV
HOMO-3 A2 2 -7.593 eV
HOMO-4 B1 2 -8.062 eV
HOMO-5 B2 2 -8.063 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -65553.40

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 04:04:29

Added 2026-09-15 11:17:35

Legacy ID None

System

Full Name Palladium(II) 2,3-naphthalocyanine

Short Name PdNc

Formula C48H24N8Pd

Mass 819.2 u

Point Group C2v

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
2347 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM