/B3LYP/Mo Mo06O27-11H

Title:	/B3LYP/Mo Mo06O27-11H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94088
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H11Mo6O27
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

44
/B3LYP/Mo Mo06O27-11H
O	2.393200	-2.827400	-4.242500
O	5.279000	-4.479000	-2.208900
H	0.813300	-2.224700	-2.843900
H	1.233800	-5.221800	-1.892400
O	2.068500	-5.212600	-4.321600
O	3.119200	-7.543000	-4.914000
O	0.645400	-6.049500	-2.224000
O	0.236200	-7.661400	-4.500200
O	2.074700	-8.548400	-2.589100
O	3.475700	-6.071100	-2.553600
O	4.624700	-4.314000	-4.805800
O	2.127800	-4.146200	-1.533200
O	2.612700	-3.761000	-6.721600
O	0.190500	-2.227300	-6.164700
Mo	2.902700	-0.886100	-3.331900
O	0.173600	-5.015300	-6.451400
O	7.885100	-3.295400	-1.285100
Mo	3.579400	-4.222300	-3.342000
O	6.508900	-6.309800	-0.455600
Mo	0.961000	-3.697600	-5.557500
O	-0.219300	-3.714100	-3.894800
Mo	1.625200	-7.122800	-3.545900
O	4.022200	-2.445500	-2.532600
O	6.567600	-2.584100	-3.717400
H	6.011900	-3.264300	-4.175100
O	6.277500	-0.994100	-1.490700
O	1.227600	-1.548400	-2.252500
Mo	4.887900	-6.570400	-1.123800
H	1.837300	-3.200000	-1.536400
O	3.132800	0.310900	-2.040200
O	4.309900	-8.029000	-0.304400
H	3.397900	-3.809600	-6.116000
O	4.600600	-0.671900	-4.410400
O	2.036400	-0.036800	-4.634300
O	5.627500	-7.457100	-2.805300
O	5.354800	-3.043900	0.089000
H	3.302500	-6.646100	-5.266200
O	3.859500	-5.279500	0.029600
Mo	6.236100	-2.765000	-1.671300
H	3.151300	-4.788200	-0.537900
H	4.828100	-3.904600	0.073000
H	0.091900	-4.477500	-3.346500
H	5.285800	-1.311900	-4.066500
H	4.885000	-7.374400	-3.449300

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	-201.7738	eV
Kinetic Energy	332.2636	eV
Coulomb (Steric+OrbInt) Energy	-100.1702	eV
XC Energy	-357.0857	eV
Solvation	-64.8619	eV
Total Bonding Energy	-391.6280	eV

Fit Test

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


Sum-of-Fragments:	0.00000000051677
Orthogonalized Fragments:	0.00027924592326
SCF:	0.00015473563516

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
-114.28353102	137.66311547	102.61457835	206.25617692

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
41.16187889	501.09782271	276.24051082	-231.07195550	-442.63742387	189.91007661

Timing

Factor
Cpu	467.21
System	21.16
Elapsed	494.34

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