Zinc(II) hexadecafluorophthalocyanine (C32F16N8Zn) - #2338

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 Au 0 -0.574 eV
LUMO+2 B1u 0 -1.083 eV
LUMO+1 B3g 0 -3.161 eV
LUMO ● B2g 0 -3.161 eV
HOMO ● Au 2 -6.797 eV
HOMO-1 B3g 2 -9.153 eV
HOMO-2 B2g 2 -9.153 eV
HOMO-3 B1u 2 -9.177 eV
HOMO-4 B1u 2 -9.234 eV
HOMO-5 Au 2 -9.285 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -136990.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 01:36:40

Added 2026-09-15 11:08:00

Legacy ID None

System

Full Name Zinc(II) hexadecafluorophthalocyanine

Short Name F16ZnPc

Formula C32F16N8Zn

Mass 865.8 u

Point Group D2h

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
2338 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM