GENERAL INFO

Title: Fe_d5h_Cp2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1247
Program: ADF 2013
Author: Vlahovic, Filip
Formula: C 5 H 5
Calculation type: Single point (Phase gas)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(5V)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -1
Multiplicity: 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

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

Timing

Factor
Cpu 0.10
System 0.04
Elapsed 0.21

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

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

Timing

Factor
Cpu 0.15
System 0.04
Elapsed 0.28

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -45.9010 eV
Kinetic Energy 51.6807 eV
Coulomb (Steric+OrbInt) Energy -7.5175 eV
XC Energy -61.0787 eV
Total Bonding Energy -62.8165 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000776293083
Orthogonalized Fragments: 0.00052110350935
SCF: 0.00033859653059

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 5.17234484
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 5.17234484
quad-yz 0.00000000
quad-zz -10.34468968

Timing

Factor
Cpu 2.00
System 0.09
Elapsed 2.33

Input file



Report data Creative Commons License
This HTML file Creative Commons License