/BP86/W W10O32-0H

Title:	/BP86/W W10O32-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94329
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O32W10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

42
/BP86/W W10O32-0H
O	0.048400	-0.011900	0.028700
O	1.696400	-2.743700	-2.492200
W	1.971200	-0.080300	1.364200
W	0.985000	1.632800	-1.310200
W	-1.911600	-0.002000	-1.260900
W	-0.878400	1.610100	1.445000
W	0.938900	-1.692300	-1.339700
O	2.365900	1.284600	0.002800
O	-0.758500	1.343500	-2.109000
O	-2.639800	-1.363300	-0.119700
O	1.153800	-1.438600	2.443200
O	-2.271200	1.308900	0.124300
O	0.855300	1.247600	2.238500
O	2.320200	-1.412600	-0.003700
O	-0.808600	-1.353500	-2.114600
O	-1.635700	0.215000	2.520100
O	0.071200	2.644100	0.066200
O	1.534200	-0.015400	-2.173200
O	0.144300	-3.014800	-0.196600
O	-1.450900	2.985800	2.332000
O	-3.244100	0.186300	-2.354600
O	1.688100	2.868000	-2.319100
O	3.488200	0.056100	2.193300
O	-1.537600	-2.788600	2.295200
O	-4.974500	-2.858400	0.126600
W	-2.432400	-1.107000	3.662700
W	-2.474700	-4.432800	3.634100
W	-0.606800	-4.410400	0.882700
W	0.419800	-2.793300	3.588100
W	-3.458100	-2.722200	0.957000
O	-3.023500	-2.783400	4.497200
O	-1.560700	-5.444500	2.259000
O	0.781800	-4.107800	2.202700
O	-0.682200	-1.442600	4.438100
O	-3.809700	-1.388600	2.325800
O	-2.343100	-4.050400	0.087200
O	-0.732100	-4.141800	4.434300
O	-3.855600	-4.084100	2.321700
O	1.750300	-2.980800	4.684200
O	-0.032600	-5.786200	-0.003200
O	-3.179500	-5.666700	4.643400
O	-3.190900	-0.055000	4.813900

MOLECULAR INFO

Charge:	-4
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	-329.8363	eV
Kinetic Energy	343.3673	eV
Coulomb (Steric+OrbInt) Energy	-49.7075	eV
XC Energy	-319.1407	eV
Solvation	-19.7670	eV
Total Bonding Energy	-375.0843	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053655
Orthogonalized Fragments:	0.00038000649871
SCF:	0.00025793653105

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
14.32472446	26.90533182	-22.31900356	37.77873120

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
37.94895223	-59.98900526	49.27122492	-36.57601846	88.56890181	-1.37293377

Timing

Factor
Cpu	224.98
System	12.66
Elapsed	247.25

Report data

Creative Commons License

This HTML file

Creative Commons License