GENERAL INFO

Title: alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327918
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: Acetonitrile
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
Dielectric Constant (EPSL) 37.50000
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: 1728.07008155
COSMO surface volume: 5097.07274239

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -428.783170 eV
Kinetic Energy 325.810668 eV
Coulomb (Steric+OrbInt) Energy 23.652097 eV
XC Energy -375.517951 eV
Solvation -1.556927 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -456.395278 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050726
Orthogonalized Fragments: 0.00191765718809
SCF: 0.00139417343880

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
-0.01775210 0.10697241 -0.02625823 0.110148

Quadrupole moment

XX YY ZZ XY XZ YZ
27.70865557 -0.45137462 1.37386509 28.61856262 0.02959404 -56.32721819

Timing

Factor
Cpu 5093.71013500
System 170.03885300
Elapsed 5424.63413596

Input file



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