GENERAL INFO

Title: alpha-_SiW12O40__4-_PBE0_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327923
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li4O40SiW12
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
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: 1690.75832541
COSMO surface volume: 4782.64967469

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -484.447627 eV
Kinetic Energy 626.566295 eV
Coulomb (Steric+OrbInt) Energy -176.157534 eV
XC Energy -569.553826 eV
Solvation -1.786428 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -605.379133 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000731776967
Orthogonalized Fragments: 0.00578738746942
SCF: 0.00540609564160

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
-0.00516893 0.00427004 -0.01088021 0.011688

Quadrupole moment

XX YY ZZ XY XZ YZ
26.54746204 -0.07990269 0.84993376 26.42892373 0.25394940 -52.97638577

Timing

Factor
Cpu 123767.68965200
System 2979.78087600
Elapsed 127653.07132602

Input file



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