/BP86/PMo P01Mo09O34-1H

Title:	/BP86/PMo P01Mo09O34-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94141
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo9O34P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

45
/BP86/PMo P01Mo09O34-1H
Mo	1.765200	-2.590300	1.740000
O	2.552800	-3.708700	-2.799200
Mo	-1.867100	2.508800	-1.878500
Mo	1.810000	2.480900	1.844100
Mo	1.648400	-2.640000	-1.721600
Mo	1.721700	2.593400	-1.934900
Mo	-1.724100	2.511100	1.915800
O	2.883100	3.806900	-2.471100
O	-2.903500	3.685400	2.467800
Mo	-0.083300	0.009100	3.626700
Mo	3.708300	-0.164300	-0.105200
Mo	-0.143900	0.029200	-3.587600
O	1.078600	-1.040800	-0.043200
O	-1.524900	-0.798600	0.083800
O	-0.116900	0.842800	-1.313400
O	-0.004100	0.866700	1.263500
O	-1.398200	-1.095300	3.235900
O	1.243100	-1.181900	-2.892900
O	-2.889400	1.050700	1.352400
O	3.001700	1.219000	-1.200500
O	-1.463700	-1.095400	-3.300600
O	3.108800	1.265200	1.396700
O	-3.180100	1.345300	-1.728300
O	1.323800	-1.132600	2.982400
O	-1.707800	2.987400	-0.064000
O	0.147300	-3.281200	1.758900
O	1.595400	3.007600	0.032300
O	0.053100	-3.370200	-1.681500
O	3.545400	-1.444900	-1.393100
O	0.160200	-0.122800	-5.321100
O	1.511100	1.507500	-3.406200
O	-1.360500	1.575700	3.545900
O	3.460200	-1.346000	1.314700
O	-1.193100	1.640800	-3.566200
O	1.285500	1.590300	3.434300
P	-0.186400	-0.081000	-0.011100
O	0.089300	-0.141200	5.375800
O	-0.102300	3.417800	2.055200
O	2.253000	-3.362700	0.007400
O	0.105800	3.458800	-2.127500
O	2.680800	-3.649700	2.812300
O	5.435400	0.185100	-0.069600
O	-2.660400	3.924800	-2.577800
O	2.728400	3.834300	2.500900
H	-2.411500	0.295900	0.846100

MOLECULAR INFO

Charge:	-8
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	-265.5198	eV
Kinetic Energy	354.8573	eV
Coulomb (Steric+OrbInt) Energy	-79.5299	eV
XC Energy	-315.9279	eV
Solvation	-80.0468	eV
Total Bonding Energy	-386.1671	eV

Fit Test

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


Sum-of-Fragments:	0.00000000075078
Orthogonalized Fragments:	0.00041805091439
SCF:	0.00016687040749

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
-21.54635658	-14.90901190	1.96527357	26.27520538

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
37.85776070	52.97133757	-2.09125920	3.02322824	6.21943913	-40.88098895

Timing

Factor
Cpu	228.22
System	15.16
Elapsed	251.31

Report data

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