GENERAL INFO

Title: _W10O32__4-_BP86_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312928
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li4O32W10
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: 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: 1444.99041012
COSMO surface volume: 4004.31186651

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -342.321210 eV
Kinetic Energy 264.067572 eV
Coulomb (Steric+OrbInt) Energy 12.285491 eV
XC Energy -296.880134 eV
Solvation -1.748332 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -364.596621 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040927
Orthogonalized Fragments: 0.00135269723529
SCF: 0.00106089836180

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
0.00002492 -0.01537513 0.01036066 0.018540

Quadrupole moment

XX YY ZZ XY XZ YZ
35.88262374 -0.00681620 0.05201936 35.74182385 -0.03596253 -71.62444758

Timing

Factor
Cpu 1258.32634600
System 61.77618100
Elapsed 1355.12650418

Input file



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