/BP86/Mo Mo07O31-13H

Title:	/BP86/Mo Mo07O31-13H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94398
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H13Mo7O31
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

51
/BP86/Mo Mo07O31-13H
O	2.490400	-2.779700	-4.453200
O	-0.109200	-2.901300	-3.982000
O	-0.303200	-4.946300	-5.930600
O	0.368200	-2.263900	-6.651900
O	1.882000	-5.067000	-4.200200
O	2.889100	-7.650100	-5.294300
O	0.729100	-6.218400	-1.724700
O	0.225700	-7.145200	-4.524200
O	1.974000	-8.584200	-2.776400
O	3.430600	-6.166000	-2.804000
O	4.763300	-4.502100	-4.603400
O	2.349100	-4.099600	-1.414200
O	3.606500	-10.555600	-2.283400
O	1.154700	-10.498500	-0.670700
O	2.011500	0.052300	-4.658000
O	5.049400	-4.572700	-1.966600
O	7.257400	-3.260900	-0.554000
Mo	3.482700	-4.229200	-3.378300
O	6.634000	-6.438300	-0.499100
Mo	2.658900	-9.557000	-0.763000
O	2.138600	-7.930800	-0.061500
H	1.201500	-6.860800	-1.122800
O	4.054300	-2.438600	-2.672900
O	3.674300	-10.273600	0.506400
H	6.113100	-3.393200	-3.802900
O	6.240300	-0.798100	-1.325200
O	1.415000	-1.498400	-2.286800
O	6.183300	-6.745000	-3.342000
H	0.832600	-2.061100	-2.888400
H	5.249100	-1.331400	-4.160400
O	4.611800	-8.156000	-1.320200
H	3.378100	-9.995800	-3.056500
O	4.607800	-0.689000	-4.546100
H	2.982100	-4.627600	-6.265000
O	6.644600	-2.715500	-3.314500
O	4.514000	-2.686200	-0.055300
O	2.332000	-4.125400	-6.795700
O	3.779500	-5.949600	0.012200
O	3.321400	0.457400	-2.188200
Mo	5.273600	-6.510100	-1.611700
Mo	5.920100	-2.525600	-1.439500
Mo	2.935900	-0.767300	-3.394800
Mo	0.843600	-3.438500	-5.424600
Mo	1.925600	-7.143500	-3.897200
H	1.971300	-3.186500	-1.476200
H	3.125000	-6.753900	-0.004600
H	3.265100	-5.199700	-0.419800
H	3.744100	-3.151500	-0.487000
H	1.272900	-5.367500	-1.629600
H	5.786400	-6.057900	-3.940300
H	-0.089400	-5.770300	-5.380200

MOLECULAR INFO

Charge:	-7
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	-227.9798	eV
Kinetic Energy	321.9095	eV
Coulomb (Steric+OrbInt) Energy	-99.6396	eV
XC Energy	-306.9092	eV
Solvation	-61.0306	eV
Total Bonding Energy	-373.6497	eV

Fit Test

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


Sum-of-Fragments:	0.00000000063485
Orthogonalized Fragments:	0.00029040321224
SCF:	0.00017113505896

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
-104.54326634	166.30256507	96.35910623	218.79422990

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
255.02685338	543.62734036	239.07602113	-562.78779572	-424.76479324	307.76094234

Timing

Factor
Cpu	235.51
System	14.92
Elapsed	258.45

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