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 )
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)


Atomic coordinates [Å]


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.)

Quadrupole Moment (Buckingham convention)

quad-xx 4.52446884
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 4.52446884
quad-yz 0.00000000
quad-zz -9.04893769


Cpu 5.37
System 0.22
Elapsed 5.80

Input file

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