/BP86/Mo Mo07O31-14H

Title:	/BP86/Mo Mo07O31-14H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94397
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H14Mo7O31
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

52
/BP86/Mo Mo07O31-14H
O	2.495900	-2.740100	-4.246900
O	-0.049100	-3.132100	-3.823800
O	-0.140400	-4.997300	-6.005800
O	0.229500	-2.222800	-6.414500
O	2.067100	-5.110400	-4.236800
O	3.058800	-7.698600	-5.276100
O	0.856800	-6.191900	-1.908500
O	0.352400	-7.208000	-4.656600
O	2.056400	-8.571200	-2.790000
O	3.636000	-6.212000	-2.864300
O	4.781000	-4.308700	-4.764600
O	2.485500	-4.029400	-1.463000
O	3.573100	-10.549900	-2.059600
O	0.948100	-10.382800	-0.693100
O	1.652600	0.290200	-4.344600
O	5.124300	-4.559400	-2.052000
O	7.114500	-3.484900	-0.431300
Mo	3.642400	-4.233200	-3.412200
O	6.639800	-6.194600	-0.553200
Mo	2.498200	-9.523100	-0.670100
O	2.035100	-7.835500	-0.092200
H	1.246000	-6.819800	-1.228400
O	4.320800	-2.352600	-2.732200
O	3.355000	-10.231700	0.710800
H	6.446700	-3.340600	-3.758600
O	6.391800	-0.860600	-1.121900
O	1.353300	-1.578400	-2.173400
O	6.279800	-7.088200	-3.215700
H	0.782500	-2.185200	-2.747800
H	4.809100	-1.328600	-4.506300
O	4.658300	-8.154800	-1.054900
H	3.416300	-10.024200	-2.874200
O	4.190700	-0.605600	-4.746000
H	3.247000	-4.021100	-6.193500
O	6.919200	-2.720800	-3.158500
O	4.423600	-2.648900	-0.123200
O	2.433800	-3.779000	-6.684100
O	3.763300	-5.890100	-0.024900
O	3.346500	0.296400	-2.102700
Mo	5.261100	-6.576200	-1.609900
Mo	5.819300	-2.467000	-1.482400
Mo	2.710000	-0.725300	-3.382800
Mo	0.857200	-3.471400	-5.347700
Mo	2.012000	-7.168800	-3.950100
H	1.987300	-3.174900	-1.544400
H	3.095500	-6.673400	-0.015300
H	3.254000	-5.135200	-0.457000
H	3.661000	-3.172700	-0.539300
H	1.376400	-5.340000	-1.768500
H	5.638100	-7.196200	-3.950600
H	0.052500	-5.845600	-5.478100
H	6.953300	-4.471700	-0.494800

MOLECULAR INFO

Charge:	-6
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	-232.1687	eV
Kinetic Energy	322.3619	eV
Coulomb (Steric+OrbInt) Energy	-115.7916	eV
XC Energy	-303.5900	eV
Solvation	-44.7360	eV
Total Bonding Energy	-373.9244	eV

Fit Test

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


Sum-of-Fragments:	0.00000000063516
Orthogonalized Fragments:	0.00028360866972
SCF:	0.00017321171377

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
-86.18171241	143.89513404	80.49482118	186.04438555

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
242.65928263	449.56800786	190.68699615	-514.17715672	-347.51199983	271.51787409

Timing

Factor
Cpu	219.65
System	14.89
Elapsed	241.76

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