/B3LYP/W W11O40-2H

Title:	/B3LYP/W W11O40-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94003
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O40W11
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

53
/B3LYP/W W11O40-2H
W	10.093700	14.100600	6.034800
W	10.820700	11.297300	7.797300
W	13.444500	11.568600	9.781900
W	11.066000	14.615000	9.739900
O	10.468300	13.678800	8.168300
O	9.110500	11.087900	8.262400
O	11.497500	11.141100	9.601600
O	9.864500	14.048000	10.944100
O	13.967900	9.915600	9.378200
O	12.860100	12.082300	7.750700
O	8.334500	13.823900	6.163400
O	10.603800	12.177800	6.110600
O	12.357500	14.323700	6.293900
O	11.223000	9.689100	7.157700
O	13.467600	11.491700	11.572800
W	10.423800	17.315300	7.941100
W	13.105000	17.167000	9.855600
O	10.141200	15.922600	6.443500
O	9.068500	18.365000	7.408200
O	11.805500	18.039900	6.602800
O	9.553700	16.125800	9.075400
O	12.058300	15.963200	8.420800
O	11.197000	18.324900	9.262500
O	11.717700	16.089000	10.873700
O	13.318400	18.307600	11.236000
O	13.328500	11.903000	4.882600
W	17.100300	19.215100	7.725100
W	13.528400	18.808900	6.480000
W	15.907000	15.798500	6.266000
O	16.785600	16.878800	7.396600
O	18.635300	18.899900	6.835500
O	15.533000	19.183000	6.677500
O	14.413600	16.808200	6.084300
O	16.804500	16.060300	4.735500
O	13.124500	20.483100	6.961300
O	13.775900	18.152000	8.430000
O	12.505300	13.566700	10.040400
O	17.195900	18.717100	9.439700
O	14.420900	15.992200	10.061300
O	10.321900	14.186800	4.263400
O	17.180900	21.011300	7.903400
O	13.565800	18.988900	4.687700
W	16.571300	13.150800	8.316300
W	13.842200	12.938500	6.207100
O	17.248200	14.126400	9.642200
O	17.688600	11.749300	8.285400
O	15.100900	12.445000	9.484800
O	17.183800	14.147900	6.837100
O	14.911000	14.540400	7.796100
O	15.351300	12.088200	6.845900
O	14.854100	14.190900	5.257000
H	14.584300	15.020900	8.617000
H	12.438000	15.003400	7.041600

MOLECULAR INFO

Charge:	-12
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	-368.1137	eV
Kinetic Energy	512.9116	eV
Coulomb (Steric+OrbInt) Energy	7.5991	eV
XC Energy	-554.6410	eV
Solvation	-167.8429	eV
Total Bonding Energy	-570.0869	eV

Fit Test

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


Sum-of-Fragments:	0.00000000061123
Orthogonalized Fragments:	0.00045934988589
SCF:	0.00038226332742

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
-775.08814018	-882.99991573	-453.26154118	1259.32382688

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1464.03303413	-13403.13808547	-6784.63489682	-5033.35620955	-7697.92533298	6497.38924368

Timing

Factor
Cpu	2756.40
System	69.79
Elapsed	2842.11

Report data

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