/BP86/W W10O32-2H

Title:	/BP86/W W10O32-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94327
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O32W10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

44
/BP86/W W10O32-2H
O	0.063500	-0.157000	0.012500
O	1.811100	-2.622300	-2.484700
W	1.967700	-0.017100	1.463400
W	1.038900	1.589800	-1.359800
W	-1.940000	-0.001000	-1.290000
W	-0.908600	1.762400	1.404500
W	0.877400	-1.645600	-1.150500
O	2.305600	1.322700	0.073000
O	-0.738600	1.331800	-2.074000
O	-2.670900	-1.390300	-0.185900
O	1.171200	-1.401800	2.523400
O	-2.272000	1.270900	0.140900
O	0.736600	1.260800	2.260200
O	2.320900	-1.354100	0.100800
O	-0.783100	-1.345100	-2.086200
O	-1.740800	0.296900	2.577800
O	0.045700	2.633000	0.051000
O	1.591500	-0.025200	-2.152000
O	0.239600	-3.090700	-0.243800
O	-1.531100	3.093800	2.293900
O	-3.245200	0.215300	-2.393600
O	1.730300	2.839100	-2.332600
O	3.449100	0.192300	2.317600
O	-1.565100	-2.636400	2.322300
O	-4.948900	-2.985500	0.016000
W	-2.379900	-1.147400	3.484900
W	-2.541000	-4.382900	3.695600
W	-0.593100	-4.555700	0.930100
W	0.437500	-2.792000	3.624400
W	-3.468200	-2.776700	0.871500
O	-3.094100	-2.768200	4.487100
O	-1.547400	-5.426000	2.283200
O	0.770300	-4.063100	2.193500
O	-0.719700	-1.448700	4.420800
O	-3.822800	-1.439900	2.235000
O	-2.238000	-4.053900	0.073600
O	-0.763900	-4.125800	4.408400
O	-3.806800	-4.116100	2.261600
O	1.741500	-3.010200	4.729100
O	0.030100	-5.887100	0.041200
O	-3.232500	-5.632600	4.667900
O	-3.312000	-0.169200	4.819300
H	-3.282500	0.810700	4.785700
H	1.794200	-3.602300	-2.445300

MOLECULAR INFO

Charge:	-2
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	-336.7405	eV
Kinetic Energy	339.0493	eV
Coulomb (Steric+OrbInt) Energy	-58.5957	eV
XC Energy	-310.5635	eV
Solvation	-5.4793	eV
Total Bonding Energy	-372.3297	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053700
Orthogonalized Fragments:	0.00039729355179
SCF:	0.00027807838179

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
7.22716031	13.42125870	-11.20775376	18.92024777

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
11.36720910	-58.03730795	7.00589397	-16.39424183	83.75781859	5.02703273

Timing

Factor
Cpu	243.70
System	13.98
Elapsed	268.02

Report data

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