/BP86/W W12O40-2H

Title:	/BP86/W W12O40-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94321
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O40W12
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

54
/BP86/W W12O40-2H
W	-1.573600	3.256600	-0.259800
W	1.104200	0.185800	2.708300
W	0.836000	-3.419200	-0.730000
W	-2.350300	-0.553100	-3.381400
W	1.747000	2.594000	-0.081000
W	1.328500	-1.214700	-3.256200
W	-2.807900	-2.635300	-0.936500
W	-2.074500	0.801100	2.505100
W	-0.991500	-2.245900	2.308200
W	-3.928500	0.395300	-0.719500
W	0.054200	2.290700	-3.006900
W	3.005700	-0.917500	-0.320300
O	-0.256200	1.546800	-0.893900
O	-0.545600	-0.336800	1.421900
O	0.837100	-1.174900	-0.910500
O	-2.085000	-0.589900	-1.241000
O	-3.370000	0.395600	1.131500
O	2.714500	1.000200	-0.524900
O	-2.310400	-2.549100	0.925700
O	1.136500	0.689500	-3.287400
O	2.332900	-0.690500	1.455500
O	-1.443400	1.185400	-3.445800
O	0.265400	-3.101900	1.071000
O	-3.013600	2.131400	-0.821900
O	-1.022500	-3.349000	-1.219800
O	-1.692600	2.391100	1.452000
O	-0.554800	-1.298300	-3.576500
O	1.404600	1.775900	1.613100
O	1.555400	3.000300	-1.979600
O	-2.225500	-1.026900	3.206400
O	3.001900	-1.027700	-2.269800
O	-4.373200	-1.498200	-0.584100
O	-1.097000	3.598400	-2.147700
O	2.659000	-2.830500	-0.256200
O	-3.956500	0.317700	-2.689700
O	0.530000	-1.563500	3.361300
O	-0.418600	1.077600	3.534400
O	-2.996600	-2.318600	-2.871500
O	0.244400	3.803400	0.210700
O	1.283800	-3.052800	-2.595100
O	-2.400400	4.767100	0.046900
O	2.224400	0.503000	4.021900
O	1.131300	-5.142800	-0.710200
O	-2.901700	-0.641100	-5.045500
O	3.051200	3.674900	0.312600
O	1.965600	-1.511600	-4.847000
O	-3.715900	-4.133700	-0.942000
O	-3.123900	1.510200	3.715600
O	-1.309400	-3.608900	3.368800
O	-5.581300	0.967300	-0.565400
O	0.325700	3.132600	-4.514000
O	4.730600	-0.957200	-0.043300
H	0.190200	-0.776500	-0.265700
H	-0.755100	0.685600	-0.838900

MOLECULAR INFO

Charge:	-6
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	-401.5294	eV
Kinetic Energy	431.3257	eV
Coulomb (Steric+OrbInt) Energy	-52.3415	eV
XC Energy	-408.3896	eV
Solvation	-42.3754	eV
Total Bonding Energy	-473.3101	eV

Fit Test

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


Sum-of-Fragments:	0.00000000066295
Orthogonalized Fragments:	0.00045430949137
SCF:	0.00028768024097

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
16.73743971	4.76904774	10.46381824	20.30707257

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.84819336	-1.90642502	-14.31752190	10.54787663	1.05563024	-4.69968328

Timing

Factor
Cpu	541.00
System	5.66
Elapsed	561.84

Report data

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