GENERAL INFO

Title: alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312954
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li3O40PW12
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: 1716.44591840
COSMO surface volume: 5009.74984113

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -426.568762 eV
Kinetic Energy 330.014738 eV
Coulomb (Steric+OrbInt) Energy 17.895217 eV
XC Energy -370.809399 eV
Solvation -1.442966 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -450.911162 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050740
Orthogonalized Fragments: 0.00173056192604
SCF: 0.00133526374969

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
1.52899235 -1.29400405 -1.82674422 2.238625

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.72547138 -22.09447443 69.03127757 66.59702166 -57.53178941 -59.87155027

Timing

Factor
Cpu 1502.46686000
System 68.43517300
Elapsed 1607.44567919

Input file



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