/B3LYP/W W06O22-0H

Title:	/B3LYP/W W06O22-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94014
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O22W6
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

28
/B3LYP/W W06O22-0H
W	2.046800	-1.224900	3.070300
W	2.245000	2.542900	4.608100
O	-1.085300	4.149900	5.923200
W	0.734900	-0.116600	5.926500
W	-1.398200	-1.231700	3.389200
W	-1.194300	2.639000	4.969200
W	-2.737200	-0.032000	6.170000
O	0.521200	-1.616000	4.729700
O	0.700800	1.803900	6.122900
O	1.706000	0.520300	4.235900
O	0.209100	2.811900	3.778000
O	3.457000	-1.653200	4.099700
O	0.028500	-0.653300	2.365700
O	-2.752300	-0.588900	2.432400
O	-1.461300	-2.982000	3.015900
O	-2.567800	2.971100	3.889300
O	-0.672500	-0.499500	7.047200
O	-2.206000	1.779100	6.549400
O	2.064200	4.216100	5.263300
O	2.790500	-0.365000	1.685800
O	-3.298800	-0.653000	7.760900
O	-1.222800	0.495200	4.679300
O	-2.388200	-1.630900	5.155800
O	-4.285200	0.373700	5.381500
O	1.691300	-2.857900	2.386700
O	2.963000	2.821900	2.991000
O	2.087400	-0.607400	6.959300
O	3.645200	2.003400	5.596900

MOLECULAR INFO

Charge:	-8
Multiplicity:	1

Solvation input

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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-195.6243	eV
Kinetic Energy	281.0908	eV
Coulomb (Steric+OrbInt) Energy	1.1734	eV
XC Energy	-308.5302	eV
Solvation	-91.0976	eV
Total Bonding Energy	-312.9879	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000033428
Orthogonalized Fragments:	0.00029025292633
SCF:	0.00023103038643

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
-5.08172472	-18.13415860	-175.21715640	176.22634177

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
236.54699228	-21.87599706	25.59700186	278.67581115	-138.75938999	-515.22280343

Timing

Factor
Cpu	525.32
System	22.87
Elapsed	553.22

Report data

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