Magnesium(II) hexadecafluorophthalocyanine (C32F16MgN8) - #2335

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.537 eV
LUMO+2 B1 0 -1.070 eV
LUMO+1 B2 0 -3.171 eV
LUMO ● B3 0 -3.171 eV
HOMO ● A 2 -6.767 eV
HOMO-1 B3 2 -9.143 eV
HOMO-2 B2 2 -9.143 eV
HOMO-3 B1 2 -9.162 eV
HOMO-4 B1 2 -9.187 eV
HOMO-5 A 2 -9.250 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -94013.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 01:25:23

Added 2026-09-15 11:03:18

Legacy ID None

System

Full Name Magnesium(II) hexadecafluorophthalocyanine

Short Name F16MgPc

Formula C32F16MgN8

Mass 824.7 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
2335 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM