/B3LYP/Mo Mo07O23-1H

Title:	/B3LYP/Mo Mo07O23-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94083
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo7O23
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

31
/B3LYP/Mo Mo07O23-1H
Mo	1.415900	-1.957500	-1.177700
Mo	2.170800	2.204100	-0.631500
Mo	3.422400	-0.432700	0.897100
Mo	-0.370800	0.280000	1.895400
Mo	-2.142900	-1.684300	-1.128500
Mo	-1.196900	1.701600	-1.272000
Mo	-3.759100	-0.038600	1.422800
O	0.061000	-1.271900	1.155400
O	0.180100	1.620500	0.808800
O	2.166100	-0.048400	-0.635600
O	0.616900	1.943000	-1.827100
O	2.882900	-2.128700	0.276000
O	-0.331100	-1.270000	-1.735100
O	5.125000	-0.501200	0.563300
O	-1.913700	-3.361400	-0.716300
O	-1.980500	1.466500	-2.814300
O	-2.205600	0.389400	2.517300
O	-4.477900	1.368300	0.679200
O	1.882200	3.812100	-0.005500
O	2.247700	-2.171100	-2.692200
O	-4.920200	-0.564500	2.617300
O	-1.924300	0.259300	-0.209000
O	-3.652000	-1.514300	0.249500
O	0.951400	-3.578000	-0.704100
O	3.417500	2.419300	-1.832400
O	0.659500	0.381100	3.332200
O	3.170400	1.508900	0.914500
O	-1.820200	3.213300	-0.670300
O	-3.058000	-1.655600	-2.605900
O	3.141400	-0.618900	2.780900
H	2.235900	-0.292800	3.083200

MOLECULAR INFO

Charge:	-3
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	-182.5614	eV
Kinetic Energy	274.0912	eV
Coulomb (Steric+OrbInt) Energy	-135.1583	eV
XC Energy	-259.0709	eV
Solvation	-12.3363	eV
Total Bonding Energy	-315.0358	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050818
Orthogonalized Fragments:	0.00025600785429
SCF:	0.00011896330400

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
-1.17276468	-0.16275644	5.22812718	5.36052054

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.84961798	-6.17212865	5.56336563	6.69126420	-3.32699855	45.15835377

Timing

Factor
Cpu	334.00
System	18.05
Elapsed	357.26

Report data

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