GENERAL INFO

Title: alpha-_W18O54(SeO3)2__16_BP86_Water_TZP_no
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312905
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C64H144N4O60Se2W18
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: 6872.03755725
COSMO surface volume: 17426.29009995

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1321.190850 eV
Kinetic Energy 1486.830468 eV
Coulomb (Steric+OrbInt) Energy -398.686589 eV
XC Energy -1534.168748 eV
Solvation -9.263332 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1776.479041 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000083130
Orthogonalized Fragments: 0.00396863992001
SCF: 0.01117071757080

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
1.88820127 1.01524460 -14.21233988 14.248555

Quadrupole moment

XX YY ZZ XY XZ YZ
568.05144290 -97.37765760 326.11597700 228.32288345 303.53177434 -796.37432635

Timing

Factor
Cpu 6039.64344300
System 271.55437600
Elapsed 6428.66959095

Input file



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