/BP86/PMo P01Mo11O39-2H

Title:	/BP86/PMo P01Mo11O39-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94136
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo11O39P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

53
/BP86/PMo P01Mo11O39-2H
Mo	0.086300	-2.653400	2.508200
P	-0.079000	-0.026800	-0.025600
Mo	0.037600	2.572400	-2.433300
Mo	-0.094300	2.600600	2.491100
Mo	2.471700	-2.543900	-0.062700
Mo	2.599700	2.487100	-0.060000
Mo	-2.679400	2.437800	0.119900
Mo	-2.664500	-2.474300	-0.096700
Mo	-2.409400	-0.280800	-2.722100
Mo	-2.472400	0.095200	2.661800
Mo	2.495300	-0.191100	2.593000
Mo	2.557300	0.143900	-2.656900
O	0.829800	-0.950900	0.857400
O	-1.019100	-0.886900	-0.908500
O	0.847200	0.876400	-0.910600
O	-0.922300	0.901700	0.922700
O	-3.031100	-1.114600	1.198700
O	3.067500	-1.149500	-1.161200
O	-3.043100	1.194300	-1.126300
O	3.026300	1.172700	1.200900
O	1.349000	-1.269700	-3.121000
O	1.137800	1.189100	2.958600
O	-1.124700	1.140400	-3.006500
O	-1.178800	-1.170200	3.094500
O	-1.183600	3.071500	-1.130300
O	-1.252300	-3.022000	1.268000
O	1.188500	3.081500	1.121400
O	1.163000	-3.093100	-1.160200
O	3.328800	-1.485000	1.553200
O	-3.439800	-1.536100	-1.545500
O	3.413000	1.457300	-1.490400
O	-3.431400	1.512200	1.599600
O	1.407900	-1.492000	3.456000
O	1.516900	1.475500	-3.427600
O	-1.491400	1.543200	3.440200
O	-1.682700	-1.515300	-3.710600
O	-1.569200	-3.600600	-1.233300
O	-1.499300	3.393800	1.505400
O	1.502100	-3.407700	1.550900
O	1.544500	3.338900	-1.525300
O	-0.204800	-3.823400	3.749000
O	3.822300	-0.085600	-3.814000
O	-0.213500	3.744900	-3.682500
O	0.229200	3.796600	3.700200
O	3.728100	-3.736500	-0.222100
O	3.810800	3.692900	0.200900
O	-3.843500	3.695700	-0.158300
O	-3.930800	-3.598300	0.250100
O	-3.746500	0.270200	-3.697600
O	-3.692300	-0.190400	3.854300
O	3.672500	0.150600	3.815000
H	1.091600	-1.932800	-2.412700
H	-0.598600	-3.360600	-1.208600

MOLECULAR INFO

Charge:	-5
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	-326.8906	eV
Kinetic Energy	413.7027	eV
Coulomb (Steric+OrbInt) Energy	-155.7540	eV
XC Energy	-340.8196	eV
Solvation	-29.5939	eV
Total Bonding Energy	-439.3554	eV

Fit Test

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


Sum-of-Fragments:	0.00000000088986
Orthogonalized Fragments:	0.00046613391847
SCF:	0.00018482779265

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
1.71144142	-1.51538633	-0.13528831	2.28991930

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-12.15351374	5.22264105	-6.12770664	9.43610818	9.33478887	2.71740556

Timing

Factor
Cpu	282.17
System	15.04
Elapsed	306.14

Report data

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