GENERAL INFO

Title: W72Mo60_muS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1769
Program: ADF 2012
Author: Melgar, Dolores
Formula: Mo 60 O 312 S 60 W 72
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -12
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Minimum Radius for new sphere (RMINSOLV) 0.50000 Å
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.16
System 0.07
Elapsed 4.98

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.11
System 0.07
Elapsed 1.33

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.11
System 0.08
Elapsed 6.64

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.23
System 0.07
Elapsed 2.96

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -3564.1532 eV
Kinetic Energy 1259.5731 eV
Coulomb (Steric+OrbInt) Energy 1343.7780 eV
XC Energy -2995.1233 eV
Solvation -99.2689 eV
Total Bonding Energy -4055.1943 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00013983482097
Orthogonalized Fragments: 0.03891375740574
SCF: 0.05585209266009

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
-5.85446162 0.00000000 0.00000000 -5.85446173 -0.00000001 11.70892335

Timing

Factor
Cpu 254484.41
System 315751.51
Elapsed 776624.75

Input file



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