Zn-tetraphenylporphyrin (C44H28N4Zn) - #2356

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.781 eV
LUMO+2 A 0 0.453 eV
LUMO+1 A 0 -1.586 eV
LUMO ● A 0 -1.589 eV
HOMO ● A 2 -6.313 eV
HOMO-1 A 2 -6.342 eV
HOMO-2 A 2 -8.212 eV
HOMO-3 A 2 -8.267 eV
HOMO-4 A 2 -8.304 eV
HOMO-5 A 2 -8.317 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -100451.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 22:19:39

Added 2026-09-15 11:25:11

Legacy ID None

System

Full Name Zn-tetraphenylporphyrin

Short Name ZnTPP

Formula C44H28N4Zn

Mass 678.1 u

Point Group C4

Orientation xy

Further Reading

Further Reading Zn-tetraphenylporphyrin

  1. Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer

    D. M. Janas, A. Windischbacher, M. S. Arndt, M. Gutnikov, L. Sternemann, D. Gutnikov, T. Willershausen, J. Elias Nitschke, K. Schiller, D. Baranowski, V. Feyer, I. Cojocariu, K. Dave, P. Puschnig, M. Stupar, S. Ponzoni, M. Cinchetti, and G. Zamborlini

    Inorganica Chimica Acta, 121705 (2023)

    doi.org/10.1016/j.ica.2023.121705

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
468 B3LYP 6-31G* NWChem 0.0 0.0 479
798 cc-pVTZ NWChem 0.0 0.0
934 cc-pVTZ Orca 0.0 0.0
2356 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM