/BP86/W W10O32-1H

Title:	/BP86/W W10O32-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94328
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO32W10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

43
/BP86/W W10O32-1H
O	0.021400	-0.005700	0.045300
O	1.725700	-2.753800	-2.453200
W	1.932100	-0.062100	1.392700
W	1.004400	1.599500	-1.348900
W	-1.910700	-0.023400	-1.274500
W	-0.871400	1.711700	1.356100
W	0.942800	-1.721300	-1.308700
O	2.319200	1.312800	0.031800
O	-0.756800	1.343000	-2.098400
O	-2.668400	-1.398300	-0.170200
O	1.150500	-1.436900	2.475300
O	-2.291600	1.281400	0.127300
O	0.774300	1.253400	2.250100
O	2.307700	-1.385100	0.026000
O	-0.783500	-1.356200	-2.114900
O	-1.718400	0.263100	2.567900
O	0.052500	2.691400	0.037100
O	1.551100	-0.027700	-2.165300
O	0.151700	-3.037400	-0.185800
O	-1.509200	3.017100	2.294300
O	-3.220500	0.178000	-2.386700
O	1.710100	2.830000	-2.351300
O	3.437600	0.113800	2.227100
O	-1.573800	-2.658600	2.319000
O	-4.991600	-2.947900	0.030900
W	-2.355700	-1.170200	3.484400
W	-2.525700	-4.404900	3.662600
W	-0.592200	-4.481600	0.861600
W	0.451200	-2.825700	3.604200
W	-3.498600	-2.772100	0.879900
O	-3.072600	-2.783100	4.484700
O	-1.555700	-5.389800	2.253300
O	0.771000	-4.099600	2.191600
O	-0.689100	-1.464800	4.410000
O	-3.824200	-1.431800	2.244400
O	-2.309000	-4.065300	0.068700
O	-0.753900	-4.135600	4.409900
O	-3.841700	-4.104900	2.275000
O	1.775700	-3.031200	4.692500
O	-0.003400	-5.841700	-0.016600
O	-3.210200	-5.665900	4.634400
O	-3.279600	-0.174400	4.825700
H	-3.234300	0.802600	4.760200

MOLECULAR INFO

Charge:	-3
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	-333.3958	eV
Kinetic Energy	341.7875	eV
Coulomb (Steric+OrbInt) Energy	-55.9012	eV
XC Energy	-314.9592	eV
Solvation	-11.3557	eV
Total Bonding Energy	-373.8245	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053685
Orthogonalized Fragments:	0.00038864817545
SCF:	0.00026877162224

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
7.69639759	22.78948369	-11.88277846	26.82900532

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
26.02225592	-55.66933675	20.48373719	-37.23268387	81.16147241	11.21042795

Timing

Factor
Cpu	253.68
System	14.84
Elapsed	279.86

Report data

Creative Commons License

This HTML file

Creative Commons License