/B3LYP/W W01O04-2H

Title:	/B3LYP/W W01O04-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94045
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O4W
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

7
/B3LYP/W W01O04-2H
W	0.220700	1.249300	2.761400
O	1.254400	-0.323800	2.551700
O	-0.660200	1.598700	1.312100
O	1.261200	2.742200	3.286300
O	-0.901300	0.944000	4.051000
H	1.580300	3.338300	2.576100
H	1.563100	-0.540900	1.646700

MOLECULAR INFO

Charge:	0
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	-36.7070	eV
Kinetic Energy	52.3815	eV
Coulomb (Steric+OrbInt) Energy	-22.1468	eV
XC Energy	-50.8861	eV
Solvation	-0.9180	eV
Total Bonding Energy	-58.2764	eV

Fit Test

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


Sum-of-Fragments:	0.00000000005904
Orthogonalized Fragments:	0.00003501881267
SCF:	0.00005862880517

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
5.09064489	0.73637051	-3.19958102	6.05757589

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
6.63320510	8.49401415	9.96916645	12.55726732	0.37470832	-19.19047242

Timing

Factor
Cpu	17.53
System	2.24
Elapsed	20.27

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