Nickel bis(1,2-bis(trifluoromethyl)ethylene-1,2-dithiolate) (C8F12NiS4) - #2343

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 A 0 -0.739 eV
LUMO+2 B1 0 -1.286 eV
LUMO+1 B2 0 -2.314 eV
LUMO ● B3 0 -4.575 eV
HOMO ● B2 2 -8.515 eV
HOMO-1 B1 2 -9.946 eV
HOMO-2 B3 2 -10.108 eV
HOMO-3 A 2 -10.278 eV
HOMO-4 A 2 -10.666 eV
HOMO-5 B1 2 -10.748 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -125289.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:25:30

Added 2026-09-15 11:13:52

Legacy ID None

System

Full Name Nickel bis(1,2-bis(trifluoromethyl)ethylene-1,2-dithiolate)

Short Name Ni(tfd)2

Formula C8F12NiS4

Mass 511.0 u

Point Group D2

Orientation zx

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
2343 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM