/BP86/W W12O42-0H

Title:	/BP86/W W12O42-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94320
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O42W12
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

54
/BP86/W W12O42-0H
W	-3.424200	-0.992900	-1.928500
W	-2.781100	-3.758600	-0.122600
W	-0.031900	-3.643100	1.795000
W	-2.157500	-0.466700	1.709000
O	-2.833100	-1.421600	0.170800
O	-4.467000	-3.905600	0.423500
O	-2.013300	-3.858500	1.632700
O	-3.326100	-0.986400	2.963000
O	0.311200	-5.345100	1.387000
O	-0.563100	-3.119500	-0.310600
O	-5.163600	-1.183600	-1.581000
O	-3.059200	-2.962800	-1.840600
O	-1.211700	-1.084400	-2.073200
O	-2.438500	-5.397200	-0.718100
O	0.005900	-3.716600	3.583700
W	-2.949400	2.208900	-0.036700
W	-0.219900	2.132200	1.791600
O	-3.240300	0.815700	-1.513300
O	-4.326300	3.259200	-0.506700
O	-1.651800	2.918800	-1.454100
O	-3.759100	1.042200	1.142300
O	-1.269200	0.934400	0.452800
O	-2.084700	3.269800	1.203900
O	-1.469500	1.012000	2.882400
O	-0.082700	3.346300	3.100600
W	3.424200	0.992900	1.928500
W	2.781100	3.758600	0.122600
W	0.031900	3.643100	-1.795000
W	2.157500	0.466700	-1.709000
O	2.833100	1.421600	-0.170800
O	4.467000	3.905600	-0.423500
O	2.013300	3.858500	-1.632700
O	0.757800	1.552300	-2.004100
O	3.326100	0.986400	-2.963000
O	-0.311200	5.345100	-1.387000
O	0.563100	3.119500	0.310600
O	5.163600	1.183600	1.581000
O	3.059200	2.962800	1.840600
O	1.211700	1.084400	2.073200
O	3.451000	0.906700	3.717000
O	2.438500	5.397200	0.718100
O	-0.005900	3.716600	-3.583700
W	2.949400	-2.208900	0.036700
W	0.219900	-2.132200	-1.791600
O	3.240300	-0.815700	1.513300
O	4.326300	-3.259200	0.506700
O	1.651800	-2.918800	1.454100
O	3.759100	-1.042200	-1.142300
O	1.269200	-0.934400	-0.452800
O	2.084700	-3.269800	-1.203900
O	1.469500	-1.012000	-2.882400
O	0.082700	-3.346300	-3.100600
O	-0.757800	-1.552300	2.004100
O	-3.451000	-0.906700	-3.717000

MOLECULAR INFO

Charge:	-12
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	-383.9065	eV
Kinetic Energy	440.3926	eV
Coulomb (Steric+OrbInt) Energy	64.3356	eV
XC Energy	-450.2997	eV
Solvation	-167.3861	eV
Total Bonding Energy	-496.8641	eV

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
-0.00000000	-0.00000000	-0.00000000	0.00000000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.77721619	-112.15534637	-44.28113640	-133.79797543	21.06894772	196.57519162

Timing

Factor
Cpu	398.52
System	17.32
Elapsed	428.72

Report data

Creative Commons License

This HTML file

Creative Commons License