/BP86/W W12O40-1H

Title:	/BP86/W W12O40-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94322
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO40W12
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

53
/BP86/W W12O40-1H
W	-1.504800	3.153900	-0.274300
W	1.083200	0.191200	2.680700
W	0.823700	-3.422900	-0.742800
W	-2.334000	-0.563700	-3.360700
W	1.665700	2.630100	-0.120600
W	1.330600	-1.238900	-3.259500
W	-2.826600	-2.664700	-0.953900
W	-2.081700	0.772400	2.528800
W	-1.000900	-2.249600	2.298200
W	-3.918700	0.351400	-0.708600
W	0.092000	2.277000	-2.926700
W	2.981200	-0.866900	-0.347800
O	-0.097900	1.696300	-0.879600
O	-0.588100	-0.334200	1.475800
O	0.812900	-1.144900	-1.029700
O	-2.126400	-0.680500	-1.248200
O	-3.383300	0.373700	1.147400
O	2.702600	1.002900	-0.544100
O	-2.327500	-2.565400	0.920500
O	1.159000	0.655600	-3.282300
O	2.291600	-0.703900	1.434500
O	-1.418300	1.139400	-3.390000
O	0.247500	-3.091000	1.060100
O	-2.969500	2.056800	-0.832300
O	-1.040100	-3.382100	-1.225000
O	-1.672600	2.351300	1.460000
O	-0.550200	-1.338900	-3.591800
O	1.393600	1.767900	1.598900
O	1.663400	3.068200	-2.044300
O	-2.261500	-1.049900	3.227600
O	3.028900	-1.063500	-2.293600
O	-4.405500	-1.536400	-0.571300
O	-1.109200	3.601400	-2.187200
O	2.605700	-2.800700	-0.267600
O	-3.960400	0.290500	-2.684400
O	0.517000	-1.576400	3.356900
O	-0.431700	1.080200	3.560300
O	-3.006300	-2.364900	-2.887900
O	0.271400	3.911800	0.268800
O	1.280000	-3.097300	-2.608600
O	-2.335200	4.685500	-0.002600
O	2.204300	0.488200	4.007300
O	1.116700	-5.147800	-0.691700
O	-2.899800	-0.652300	-5.027200
O	3.009100	3.702500	0.264300
O	1.978800	-1.552000	-4.855800
O	-3.752000	-4.164500	-0.956400
O	-3.134200	1.499700	3.739100
O	-1.318900	-3.614600	3.366400
O	-5.569600	0.947700	-0.564600
O	0.352300	3.105500	-4.459100
O	4.703600	-0.935600	-0.039800
H	0.077800	-0.572400	-0.687500

MOLECULAR INFO

Charge:	-7
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	-397.5778	eV
Kinetic Energy	430.5975	eV
Coulomb (Steric+OrbInt) Energy	-36.2094	eV
XC Energy	-411.5808	eV
Solvation	-57.9713	eV
Total Bonding Energy	-472.7418	eV

Fit Test

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


Sum-of-Fragments:	0.00000000066235
Orthogonalized Fragments:	0.00043960975738
SCF:	0.00026255578974

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
18.50044828	2.41932045	13.41590690	22.98056257

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1.33044376	-9.90506281	-13.19411139	5.65087753	2.83715313	-4.32043376

Timing

Factor
Cpu	556.40
System	5.79
Elapsed	576.93

Report data

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