/B3LYP/W W11O40-1H

Title:	/B3LYP/W W11O40-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94004
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO40W11
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

52
/B3LYP/W W11O40-1H
W	10.232900	14.182200	6.070700
W	10.783400	11.405300	7.930400
W	13.508000	11.593800	9.819800
W	11.300400	14.747700	9.743400
O	10.664700	13.776100	8.208500
O	9.093900	11.294200	8.516000
O	11.533900	11.309500	9.717600
O	10.116900	14.207100	10.984100
O	13.907000	9.884300	9.472600
O	12.894400	12.034900	7.762200
O	8.467000	13.963300	6.358600
O	10.497700	12.160800	6.215700
O	12.332600	14.045800	6.061300
O	11.082000	9.733500	7.380800
O	13.565600	11.567800	11.620900
W	10.638200	17.427600	7.926600
W	13.337300	17.274500	9.794900
O	10.339100	15.998400	6.450000
O	9.243800	18.447200	7.403300
O	11.964900	18.080600	6.574600
O	9.775300	16.247700	9.087500
O	12.263800	16.121600	8.466300
O	11.423800	18.495900	9.199000
O	11.948900	16.229200	10.890400
O	13.505200	18.437800	11.165300
O	13.436400	11.724200	4.893100
W	16.386300	18.916500	8.290000
W	13.638100	18.928300	6.246800
W	15.794100	15.752000	6.170000
O	16.518800	16.839600	7.433600
O	18.059500	19.197700	7.664500
O	15.518500	19.171000	6.428200
O	14.361800	16.786200	5.837000
O	16.856600	16.043400	4.743700
O	13.142900	20.576500	6.734900
O	14.146400	18.265700	8.345600
O	12.727800	13.676400	10.030300
O	16.684700	18.165900	9.887400
O	14.602500	16.083400	10.064700
O	10.240200	14.220400	4.270600
O	15.936400	20.584900	8.798800
O	13.528100	19.075500	4.455600
W	16.625500	13.075000	8.174900
W	13.781800	12.900700	6.176700
O	17.210800	14.044900	9.570500
O	17.816400	11.720600	8.172500
O	15.175400	12.350800	9.448800
O	17.244000	14.150700	6.779700
O	14.896400	14.485000	7.705700
O	15.403000	12.074400	6.864600
O	14.901300	14.122200	5.211900
H	14.577400	14.965500	8.514800

MOLECULAR INFO

Charge:	-13
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	-363.8418	eV
Kinetic Energy	506.0610	eV
Coulomb (Steric+OrbInt) Energy	46.5382	eV
XC Energy	-556.8290	eV
Solvation	-198.8863	eV
Total Bonding Energy	-566.9579	eV

Fit Test

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


Sum-of-Fragments:	0.00000000061094
Orthogonalized Fragments:	0.00043661533728
SCF:	0.00035745107768

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
-837.58067977	-951.88085992	-493.52891420	1360.58419650

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1545.08486395	-14365.29674341	-7387.30907788	-5357.57602040	-8354.08561263	6902.66088436

Timing

Factor
Cpu	2731.63
System	69.46
Elapsed	2821.50

Report data

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