GENERAL INFO

Title: _W10O32__4-_PBE0_Acetonitrile_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327890
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li4O32W10
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: 1429.25521307
COSMO surface volume: 4061.71175265

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -389.317613 eV
Kinetic Energy 508.866060 eV
Coulomb (Steric+OrbInt) Energy -149.261169 eV
XC Energy -452.299289 eV
Solvation -1.499593 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -483.511605 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000609558501
Orthogonalized Fragments: 0.00444473363749
SCF: 0.00430329430996

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
0.00991340 -0.00000913 0.00232431 0.002324

Quadrupole moment

XX YY ZZ XY XZ YZ
33.14183044 -0.05215137 0.09005030 33.10026841 -0.02464367 -66.24209885

Timing

Factor
Cpu 75010.83395400
System 2073.02808400
Elapsed 77665.75366497

Input file



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