GENERAL INFO

Title: alpha-_SiW12O40__4-_BP86_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312976
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li4O40SiW12
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: 1743.20614249
COSMO surface volume: 4956.29122478

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -428.751659 eV
Kinetic Energy 323.586278 eV
Coulomb (Steric+OrbInt) Energy 25.721978 eV
XC Energy -375.337757 eV
Solvation -1.830837 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -456.611998 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050727
Orthogonalized Fragments: 0.00194674337507
SCF: 0.00141295588009

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
-0.02072970 0.11514114 -0.04080631 0.122158

Quadrupole moment

XX YY ZZ XY XZ YZ
27.57250500 -0.47029438 1.26299681 28.46106097 -0.01389699 -56.03356598

Timing

Factor
Cpu 4883.20582000
System 154.93600500
Elapsed 5202.14859581

Input file



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