/B3LYP/Nb Nb08O25-5H

Title:	/B3LYP/Nb Nb08O25-5H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93916
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H5Nb8O25
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/B3LYP/Nb Nb08O25-5H
O	-6.645900	-1.536500	-3.016600
Nb	-0.897300	-3.757000	-0.401700
O	-8.023100	-0.107700	-0.908200
Nb	-7.381000	-3.412900	-2.575300
O	-4.521600	-2.335700	1.297400
O	-2.935500	-3.919300	-0.576400
O	-8.121200	-1.121400	1.654800
O	-5.730700	1.134100	-2.224000
O	0.159700	-2.812400	-1.528800
O	-3.115400	-0.212600	2.396900
O	-0.582400	-5.646000	-1.025400
O	-7.770900	-4.046200	-4.196800
O	-1.643000	-1.537300	0.074300
O	-7.815200	-4.995800	-1.375000
O	-5.596100	-0.001500	0.709700
Nb	-3.367400	-0.553000	0.443200
Nb	-6.321300	-1.689400	1.981400
O	-4.363500	-1.368900	-1.142300
O	-8.177200	-6.254900	1.282900
Nb	-6.214100	-0.429800	-1.520500
O	-9.028600	-2.528000	-1.932200
H	-0.986300	-1.051600	-0.465000
H	-2.763400	0.687100	2.547800
O	-6.921700	-3.658900	2.420100
O	-9.169700	-3.531100	0.702600
Nb	-4.775600	-3.460800	-0.494000
O	-6.033200	-1.055900	3.611500
O	-2.996100	1.063500	-0.149300
H	-0.525600	-5.725300	-1.997100
O	-10.696400	-1.043800	0.063600
O	-0.183700	-3.854000	1.245500
O	-5.580400	-4.935000	0.416200
Nb	-7.631200	-4.730600	0.532100
O	-6.708600	-2.536200	-0.278100
Nb	-9.038000	-1.684500	-0.115900
O	-5.393800	-3.882500	-2.262400
H	-5.837400	0.894500	1.017600
H	-7.685800	-3.620100	3.031400

MOLECULAR INFO

Charge:	-5
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	-205.2013	eV
Kinetic Energy	361.0815	eV
Coulomb (Steric+OrbInt) Energy	-168.8169	eV
XC Energy	-338.7219	eV
Solvation	-33.8261	eV
Total Bonding Energy	-385.4846	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042479
Orthogonalized Fragments:	0.00028580929013
SCF:	0.00012192224904

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
136.44410905	66.13256698	11.28877080	152.04587352

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-643.66657369	-395.05464637	-103.07157714	218.38993035	-17.50692550	425.27664334

Timing

Factor
Cpu	431.96
System	21.28
Elapsed	458.98

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