GENERAL INFO

Title: _W10O32__4-_BP86_GO-PBE0_SP_Water_TZP_TBA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327892
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C64H144N4O32W10
Calculation type: Single point (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

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: 6167.38744816
COSMO surface volume: 14961.93884131

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1060.102791 eV
Kinetic Energy 1538.297342 eV
Coulomb (Steric+OrbInt) Energy -598.076815 eV
XC Energy -1707.660368 eV
Solvation -11.701255 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1839.243880 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000610080914
Orthogonalized Fragments: 0.00579284717805
SCF: 0.01397803597248

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
12.58010134 -12.77146871 -6.35693707 14.266081

Quadrupole moment

XX YY ZZ XY XZ YZ
196.39479336 130.37559689 54.22733192 730.05063157 140.98086863 -926.44542494

Timing

Factor
Cpu 7178.77797400
System 165.00121500
Elapsed 7410.99002218

Input file



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