/B3LYP/W W11O40-0H

Title:	/B3LYP/W W11O40-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94005
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O40W11
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

51
/B3LYP/W W11O40-0H
W	10.307300	14.213000	6.108700
W	10.864900	11.348600	7.920600
W	13.504500	11.586000	9.829400
W	11.299600	14.774200	9.785300
O	10.659500	13.844000	8.269100
O	9.166400	11.264700	8.526400
O	11.539400	11.243600	9.757100
O	10.091200	14.278500	11.034800
O	13.975900	9.885700	9.498500
O	12.863500	12.027500	7.828200
O	8.533900	13.935600	6.381200
O	10.548900	12.160600	6.255800
O	12.343300	14.054600	6.153100
O	11.131300	9.669700	7.363300
O	13.564300	11.561800	11.643600
W	10.616000	17.481400	7.983900
W	13.350200	17.298700	9.893600
O	10.348400	16.023400	6.489400
O	9.216200	18.463000	7.378300
O	11.957500	18.109200	6.627800
O	9.741200	16.313600	9.133100
O	12.247400	16.190800	8.552800
O	11.338700	18.600900	9.225300
O	11.951400	16.273700	10.961900
O	13.422600	18.571200	11.183500
O	13.411400	11.736200	4.923800
W	16.393500	18.902200	8.334700
W	13.649900	18.901500	6.296200
W	15.731900	15.719000	6.301300
O	16.503400	16.836700	7.511600
O	18.062900	19.192800	7.689100
O	15.532800	19.141200	6.466500
O	14.308100	16.767800	5.957200
O	16.782200	15.996500	4.836700
O	13.183100	20.570100	6.765800
O	14.164000	18.262200	8.412200
O	12.681400	13.677100	10.118900
O	16.732600	18.190700	9.944300
O	14.647100	16.218700	10.320200
O	10.305200	14.250300	4.301100
O	15.937000	20.579100	8.822600
O	13.541700	19.039100	4.499400
W	16.563700	13.155200	8.170500
W	13.862400	12.947200	6.159000
O	17.219100	14.059000	9.579800
O	17.681300	11.717200	8.178900
O	15.120500	12.414200	9.450000
O	17.332300	14.148100	6.787500
O	14.944100	14.378300	7.553600
O	15.379100	11.980700	6.828100
O	14.846200	14.099800	5.045300

MOLECULAR INFO

Charge:	-14
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	-358.9231	eV
Kinetic Energy	500.6517	eV
Coulomb (Steric+OrbInt) Energy	83.6613	eV
XC Energy	-558.3218	eV
Solvation	-230.7134	eV
Total Bonding Energy	-563.6452	eV

Fit Test

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


Sum-of-Fragments:	0.00000000061031
Orthogonalized Fragments:	0.00044213841220
SCF:	0.00035447074061

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
-902.23467638	-1022.07836812	-533.06135224	1463.83947450

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1689.34850032	-15417.18193323	-7973.19365018	-5688.12067831	-9003.61848092	7377.46917863

Timing

Factor
Cpu	2854.51
System	67.18
Elapsed	2943.02

Report data

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