GENERAL INFO

Title: alpha-_PW12O40__3-_PBE0_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327909
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: 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: 1685.73049859
COSMO surface volume: 4694.15536032

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -480.752797 eV
Kinetic Energy 625.909033 eV
Coulomb (Steric+OrbInt) Energy -178.711419 eV
XC Energy -564.426741 eV
Solvation -1.752142 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -599.734058 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000731695600
Orthogonalized Fragments: 0.00544218370573
SCF: 0.00521179328723

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
1.50967511 -1.26250459 -1.76605804 2.170917

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.99678559 -21.40395493 67.66466029 64.81791306 -55.88917582 -57.82112747

Timing

Factor
Cpu 91489.16361800
System 2290.18502100
Elapsed 94551.64809394

Input file



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