Title: Fe_d5d_EDA
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1252
Program: ADF 2013
Author: Vlahovic, Filip
Formula: C 10 H 10 Fe 1
Calculation type: Single point (Phase gas)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -26.8741 eV
Kinetic Energy 47.9375 eV
Coulomb (Steric+OrbInt) Energy -46.6274 eV
XC Energy -13.7134 eV
Total Bonding Energy -39.2774 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00110501055740
Orthogonalized Fragments: 0.00111090319532
SCF: 0.00061093350696

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
4.52446884 0.00000000 0.00000000 4.52446884 0.00000000 -9.04893769

Timing

Factor
Cpu 5.37
System 0.22
Elapsed 5.80

Input file



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