GENERAL INFO

Title: alpha-_PW12O40__3-_BP86_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312957
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li3O40PW12
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
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-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1732.22892878
COSMO surface volume: 4847.72330629

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -426.441081 eV
Kinetic Energy 327.089783 eV
Coulomb (Steric+OrbInt) Energy 20.472346 eV
XC Energy -370.530781 eV
Solvation -1.760305 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -451.170047 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050744
Orthogonalized Fragments: 0.00173331069108
SCF: 0.00134217614561

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

Dipole moment

X Y Z Total
1.55357364 -1.30895477 -1.85442196 2.269855

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.38827287 -21.92257018 70.11814526 67.54017697 -57.74811354 -61.15190410

Timing

Factor
Cpu 1576.02635500
System 69.94638600
Elapsed 1681.57839704

Input file



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