Nickel(II) hexadecafluorophthalocyanine (C32F16N8Ni) - #2336

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 B1 0 -1.039 eV
LUMO+2 B1 0 -1.380 eV
LUMO+1 B3 0 -3.108 eV
LUMO ● B2 0 -3.108 eV
HOMO ● A 2 -6.812 eV
HOMO-1 B3 2 -9.064 eV
HOMO-2 B2 2 -9.065 eV
HOMO-3 B1 2 -9.195 eV
HOMO-4 B2 2 -9.264 eV
HOMO-5 B3 2 -9.264 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -129615.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 16:41:59

Added 2026-09-15 11:04:51

Legacy ID None

System

Full Name Nickel(II) hexadecafluorophthalocyanine

Short Name F16NiPc

Formula C32F16N8Ni

Mass 859.1 u

Point Group D2

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
2336 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM