GENERAL INFO

Title: Ti(P5)22-_D5d
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1228
Program: ADF 2013
Author: Vlahovic, Filip
Formula: P 10 Ti 1
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
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 0.16
System 0.05
Elapsed 0.27

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 0.19
System 0.04
Elapsed 0.30

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -75.0987 eV
Kinetic Energy 65.0299 eV
Coulomb (Steric+OrbInt) Energy 18.2524 eV
XC Energy -71.5297 eV
Total Bonding Energy -63.3461 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00004464953515
Orthogonalized Fragments: 0.00232879938852
SCF: 0.00085485253814

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 5.04320766
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 5.04320766
quad-yz 0.00000000
quad-zz -10.08641531

Timing

Factor
Cpu 4.70
System 0.49
Elapsed 5.50

Input file



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