/BP86/PMo P01Mo05O19-2H

Title:	/BP86/PMo P01Mo05O19-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94149
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo5O19P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

27
/BP86/PMo P01Mo05O19-2H
O	-2.973800	2.309700	1.797100
Mo	0.758400	-2.731000	-0.485400
O	2.579500	1.140900	-0.688200
Mo	0.831000	2.306600	-0.796400
O	1.191200	-4.209800	0.288500
O	-1.271900	0.128600	0.766200
O	1.619600	3.820100	-1.027500
Mo	-2.585100	-1.321900	-0.235800
O	-3.804200	3.302900	-0.639300
Mo	-2.727200	2.161900	0.089800
O	3.818100	-0.533600	1.365000
Mo	3.394500	-0.430300	-0.293500
O	-1.020200	-2.426800	0.137100
O	0.430700	-3.098600	-2.142900
P	0.159300	0.129200	1.358200
O	-0.990600	2.811500	-0.397100
O	-3.325600	0.492000	-0.579200
O	1.104500	-0.907300	0.668000
O	-3.776100	-2.028500	0.791600
O	-2.885500	-1.900700	-1.838200
O	2.614500	-1.977100	-0.939400
O	0.528400	1.607000	-2.347900
O	-0.002000	-0.197200	2.907900
O	5.018500	-0.341800	-1.239700
O	0.779500	1.541000	1.173700
H	5.842500	-0.534600	-0.740800
H	0.852300	-0.386300	3.353200

MOLECULAR INFO

Charge:	-1
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	-162.5094	eV
Kinetic Energy	198.6837	eV
Coulomb (Steric+OrbInt) Energy	-83.0552	eV
XC Energy	-160.3389	eV
Solvation	-2.5190	eV
Total Bonding Energy	-209.7389	eV

Fit Test

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


Sum-of-Fragments:	0.00000000041900
Orthogonalized Fragments:	0.00023718968513
SCF:	0.00011005855247

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
14.54727811	-0.38010240	5.57074877	15.58207368

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
16.01569053	2.12280448	6.33730106	-33.66188786	-5.87756524	17.64619733

Timing

Factor
Cpu	69.99
System	9.06
Elapsed	82.42

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