/B3LYP/W W12O40-0H

Title:	/B3LYP/W W12O40-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94002
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O40W12
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

52
/B3LYP/W W12O40-0H
W	-1.565300	3.180700	-0.416900
W	1.126300	0.035100	2.669000
W	0.922200	-3.324300	-0.635600
W	-2.386500	-0.428400	-3.343400
W	1.582300	2.642700	-0.001700
W	1.245800	-1.388800	-3.188600
W	-2.759700	-2.692800	-1.078000
W	-1.975700	0.897100	2.543200
W	-1.157700	-2.209200	2.287200
W	-3.933300	0.269900	-0.600800
W	0.248000	2.221200	-2.906500
W	2.949600	-0.819800	-0.509000
O	-0.099100	1.736700	-0.881000
O	-0.605200	-0.328400	1.515700
O	0.973100	-1.271400	-1.106500
O	-2.172200	-0.676500	-1.256500
O	-3.381100	0.369900	1.185000
O	2.672100	1.031900	-0.556000
O	-2.367300	-2.569400	0.906700
O	1.170600	0.629500	-3.258500
O	2.278000	-0.713600	1.395000
O	-1.418600	1.175000	-3.378800
O	0.234500	-3.042000	1.085500
O	-2.995500	2.041400	-0.833800
O	-1.012800	-3.348700	-1.228700
O	-1.675600	2.377600	1.435400
O	-0.585000	-1.328600	-3.567500
O	1.372600	1.761300	1.634000
O	1.687000	3.096300	-2.009000
O	-2.291400	-1.004100	3.248300
O	3.116700	-1.050700	-2.397000
O	-4.409400	-1.582900	-0.567500
O	-1.111300	3.604500	-2.223500
O	2.723300	-2.841500	-0.217200
O	-4.003800	0.316800	-2.661800
O	0.489700	-1.619300	3.374900
O	-0.379500	1.088100	3.580500
O	-3.014200	-2.342400	-2.939400
O	0.205800	3.941900	0.281200
O	1.285200	-3.225600	-2.652400
O	-2.405100	4.695800	-0.058900
O	2.242100	0.407800	3.989800
O	1.181000	-5.074300	-0.638000
O	-2.916800	-0.569100	-5.024800
O	2.938500	3.727000	0.338800
O	1.943700	-1.644200	-4.794500
O	-3.704600	-4.187500	-1.028100
O	-3.074200	1.569500	3.755800
O	-1.400200	-3.598900	3.354900
O	-5.585700	0.895300	-0.507600
O	0.412900	3.086000	-4.440500
O	4.675800	-0.918200	-0.137200

MOLECULAR INFO

Charge:	-8
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	-406.2520	eV
Kinetic Energy	516.9605	eV
Coulomb (Steric+OrbInt) Energy	-65.1547	eV
XC Energy	-534.8327	eV
Solvation	-75.8280	eV
Total Bonding Energy	-565.1068	eV

Fit Test

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


Sum-of-Fragments:	0.00000000062933
Orthogonalized Fragments:	0.00046896572973
SCF:	0.00029107916479

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
18.22777185	5.17555244	16.67431424	25.24026080

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-3.49105582	-2.91862923	-8.81492513	5.48143941	-2.50395038	-1.99038359

Timing

Factor
Cpu	3069.65
System	73.18
Elapsed	3170.74

Report data

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