GENERAL INFO

Title: alpha-_PW12O40__3-_PBE0_Acetonitrile_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327904
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li3O40PW12
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: 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: 1664.30544097
COSMO surface volume: 4827.92557618

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -480.866409 eV
Kinetic Energy 627.536717 eV
Coulomb (Steric+OrbInt) Energy -180.140789 eV
XC Energy -564.570444 eV
Solvation -1.435020 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -599.475957 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000731695591
Orthogonalized Fragments: 0.00544218704637
SCF: 0.00521156308304

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
1.49088586 -1.24420422 -1.73553836 2.135448

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.22764130 -21.28424692 66.67487652 63.81492042 -55.25793134 -56.58727912

Timing

Factor
Cpu 24156.14954300
System 618.77113100
Elapsed 24955.83534789

Input file



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