/BP86/W W06O22-1H

Title:	/BP86/W W06O22-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94334
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO22W6
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

29
/BP86/W W06O22-1H
W	2.017500	-1.377300	3.022600
W	2.239300	2.423200	4.463700
O	-0.831800	4.186400	5.825900
W	0.750900	-0.091100	5.952700
W	-1.381400	-1.224300	3.399500
W	-1.170400	2.660100	4.918100
W	-2.724700	0.048400	6.146700
O	0.560500	-1.568100	4.730000
O	0.755200	1.817300	6.087300
O	1.843300	0.562100	4.216500
O	0.214300	2.753300	3.692700
O	3.354600	-1.791500	4.144800
O	0.086800	-0.683200	2.384800
O	-2.699500	-0.563500	2.418100
O	-1.451000	-2.968100	3.044100
O	-2.555000	3.077500	3.900100
O	-0.628600	-0.464200	7.071900
O	-2.161600	1.863600	6.511400
O	1.861500	4.231000	5.238300
O	2.838400	-0.491300	1.704400
O	-3.284900	-0.542100	7.738300
O	-1.175900	0.540000	4.670900
O	-2.365000	-1.567100	5.160100
O	-4.253300	0.456400	5.343400
O	1.691200	-2.983700	2.305700
O	2.909900	2.875300	2.888400
O	2.128200	-0.554200	6.952600
O	3.700600	2.253800	5.466600
H	0.890900	4.307900	5.463900

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	-194.4888	eV
Kinetic Energy	236.0260	eV
Coulomb (Steric+OrbInt) Energy	4.9126	eV
XC Energy	-240.8405	eV
Solvation	-69.6558	eV
Total Bonding Energy	-264.0464	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035199
Orthogonalized Fragments:	0.00028968932163
SCF:	0.00021856443939

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
-3.56697626	-11.95371361	-151.73282156	152.24474942

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
199.11949379	-9.92316327	29.24839225	246.67463015	-100.02294856	-445.79412394

Timing

Factor
Cpu	98.00
System	8.59
Elapsed	111.61

Report data

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