/OO_O/4_oxyls 4_oxyls

Title:	/OO_O/4_oxyls 4_oxyls
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/20551
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	Nb14O42
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2)

ATOM INFO

Atomic coordinates [Å]

56
/OO_O/4_oxyls 4_oxyls
Nb	1.660462	1.649183	3.083177
O	2.414354	0.191846	1.814355
O	3.937849	1.832676	3.465469
O	2.127966	3.019088	1.751730
O	1.670196	2.957343	4.537496
O	1.978553	0.127694	4.449933
O	-0.182795	1.523073	2.757483
Nb	2.197073	-1.780659	3.098291
Nb	4.486286	0.231741	1.724535
Nb	4.086536	3.583028	1.803571
Nb	3.899881	0.170626	5.229863
Nb	6.339424	2.094147	3.874211
Nb	3.536466	3.525986	5.148620
Nb	-2.197073	1.780659	3.098291
O	4.138038	-1.030553	3.436007
O	2.545747	-2.847817	1.663007
O	2.118468	-2.949962	4.485871
O	0.182795	-1.523073	2.757483
O	4.900740	-0.967557	0.438895
O	4.422371	1.902116	0.688688
O	6.278576	0.645227	2.444146
O	3.664947	4.624665	3.474912
O	4.162098	4.885899	0.542140
O	5.995171	3.438890	2.418220
O	3.488560	1.793171	6.250512
O	5.827226	0.590372	5.148153
O	3.874399	-1.086902	6.526150
O	8.119928	2.272591	4.172452
O	5.535334	3.384011	5.195008
O	3.183020	4.776018	6.415761
O	-2.414354	-0.191846	1.814355
O	-4.138038	1.030553	3.436007
O	-1.978553	-0.127694	4.449933
O	-2.545747	2.847817	1.663007
O	-2.118468	2.949962	4.485871
Nb	-1.660462	-1.649183	3.083177
Nb	-4.486286	-0.231741	1.724535
Nb	-3.899881	-0.170626	5.229863
O	-3.937849	-1.832676	3.465469
O	-2.127966	-3.019088	1.751730
O	-1.670196	-2.957343	4.537496
O	-4.900740	0.967557	0.438895
O	-4.422371	-1.902116	0.688688
O	-6.278576	-0.645227	2.444146
O	-3.488560	-1.793171	6.250512
O	-5.827226	-0.590372	5.148153
O	-3.874399	1.086902	6.526150
Nb	-4.086536	-3.583028	1.803571
Nb	-6.339424	-2.094147	3.874211
Nb	-3.536466	-3.525986	5.148620
O	-3.664947	-4.624665	3.474912
O	-4.162098	-4.885899	0.542140
O	-5.995171	-3.438890	2.418220
O	-8.119928	-2.272591	4.172452
O	-5.535334	-3.384011	5.195008
O	-3.183020	-4.776018	6.415761

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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	-319.5916	eV
Kinetic Energy	502.1575	eV
Coulomb (Steric+OrbInt) Energy	-56.2469	eV
XC Energy	-446.0287	eV
Solvation	-218.6110	eV
Total Bonding Energy	-538.3207	eV

Fit Test

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


Sum-of-Fragments:	0.00000000076498
Orthogonalized Fragments:	0.00036399931966
SCF:	0.00014786778024

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

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-373.17772961	-469.66944281	-0.00000000	476.40793188	0.00000000	-103.23020227

Report data

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