H2P2Tc4W20O79

Title:	H2P2Tc4W20O79_SP6
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/108220
Program:	AMS 2021.101
Author:	Hosseini, Farzaneh
Formula:	H2O79P2Tc4W20
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

107
H2P2Tc4W20O79_SP6
W	5.998782	3.493385	-0.090236
W	7.881910	1.697444	2.597552
W	4.255983	1.815874	-2.593923
W	7.792506	1.818000	-2.542292
W	4.088182	1.637934	2.541863
O	-11.340163	-0.016833	-0.157035
O	11.370357	-0.016833	-0.157035
Tc	9.410715	-0.025241	0.181786
O	-4.743847	-0.013861	0.778257
Tc	2.569579	-0.069054	0.055662
O	-4.713550	3.415096	-1.615713
P	6.048974	-0.040909	0.027290
O	5.978668	1.602483	2.947721
O	3.862224	-0.013595	3.405191
O	6.014385	2.062809	-3.352085
O	8.021924	-0.015548	3.467059
O	4.676789	3.371671	-1.509923
O	4.405675	-0.032554	-3.099625
O	3.299645	2.500299	-3.861608
O	7.309888	2.910150	1.157965
O	7.312119	3.397162	-1.501014
O	4.695758	2.892991	1.125536
O	2.963793	1.333455	-1.369350
O	9.440949	1.398157	1.681017
O	7.590013	-0.019148	-3.097809
O	4.842842	-0.055056	0.975008
O	-0.749073	-0.016919	-0.385017
O	7.354215	-0.031397	0.876886
O	2.570306	1.397609	1.489532
O	8.778846	2.503856	-3.789413
O	9.009930	1.332304	-1.293870
O	8.392650	2.789106	3.837110
O	2.527687	-1.417148	1.484010
O	6.021688	1.215658	-0.863516
O	5.985356	5.197236	0.188734
O	-3.356259	2.528892	-3.973058
O	3.517387	2.745154	3.742202
O	-3.487947	-2.818562	3.617065
O	-3.032366	1.359003	-1.480836
O	6.031817	-1.296724	-0.866060
O	-7.276021	2.928423	1.097535
O	9.011564	-1.371009	-1.297142
O	-3.487275	2.784042	3.623039
O	-9.014978	1.333356	-1.345608
O	-2.534829	1.389469	1.419947
O	-6.008975	-5.253550	0.080415
O	-9.397368	1.391017	1.638809
O	6.019528	-1.678248	2.952208
O	6.031212	-2.098591	-3.376391
O	4.704961	-3.455555	-1.550958
O	-6.008185	5.227550	0.092696
O	3.320374	-2.584578	-3.880820
O	7.364398	-2.997899	1.122169
O	7.334555	-3.459289	-1.533321
O	4.712811	-3.023657	1.102768
O	8.800806	-2.537785	-3.796096
O	8.413356	-2.856805	3.831216
O	6.029948	-5.288282	0.152747
O	3.517268	-2.875697	3.736211
W	-6.016733	3.531810	-0.201484
W	-4.062438	1.707656	2.402667
Tc	-9.384814	-0.013644	0.130249
W	-7.830428	1.833088	-2.619033
W	-4.304770	1.845191	-2.701182
O	-6.036499	-1.270104	-0.978783
O	-7.937742	-0.016658	3.400244
W	-7.834814	1.718686	2.523118
O	-6.073355	2.095540	-3.445552
W	-6.017439	-3.557101	-0.209820
W	-4.062774	-1.739448	2.398984
W	-7.830593	-1.852664	-2.623666
W	6.020753	-3.581434	-0.102720
W	7.869815	-1.778880	2.592573
W	4.273215	-1.910765	-2.606374
W	7.803228	-1.875542	-2.545415
W	4.098656	-1.795977	2.522399
W	-4.305352	-1.865005	-2.705742
W	-7.834956	-1.750276	2.519670
O	-5.927951	-1.623527	2.844566
O	-6.073800	-2.113180	-3.450962
O	-7.351029	-3.442918	-1.575676
O	-8.846128	-2.529784	-3.845962
O	-4.714428	-3.437463	-1.624013
O	-7.276571	-2.956820	1.090801
O	-9.014968	-1.356386	-1.348872
Tc	-2.537763	-0.013576	-0.065478
O	-2.535174	-1.419319	1.417235
O	-9.397518	-1.420919	1.636140
O	-8.332492	-2.830658	3.768601
O	-3.855980	-0.016818	3.267086
O	-7.629394	-0.009039	-3.188220
O	-4.670209	-2.956084	1.012092
O	-8.845777	2.513288	-3.839765
O	-8.332470	2.796464	3.774301
O	-6.036349	1.246543	-0.975832
P	-6.016792	-0.012834	-0.090626
O	-5.927600	1.591055	2.848064
O	-3.356800	-2.545505	-3.979306
O	-4.459201	-0.009219	-3.218760
O	-4.669695	2.927710	1.018892
O	-3.033316	-1.382532	-1.483812
O	-7.290020	-0.013761	0.806122
O	2.969180	-1.416100	-1.391194
O	9.436131	-1.424948	1.681957
O	-7.350570	3.420870	-1.567437
H	11.813289	-0.084628	0.700189
H	-11.506873	-0.019055	-1.110176

MOLECULAR INFO

Charge:	-14
Multiplicity:	7
Spin polarization:	6

Solvation input

Solvent name:	Water
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
COSMO surface area:	3493.29107406
COSMO surface volume:	10131.06295445

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-855.839484	eV
Kinetic Energy	1072.089006	eV
Coulomb (Steric+OrbInt) Energy	-58.820518	eV
XC Energy	-1205.530734	eV
Solvation	-174.419625	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1222.521367	eV

Fit Test

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


Sum-of-Fragments:	0.00000000138407
Orthogonalized Fragments:	0.00105138060040
SCF:	0.00042205128066

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-7.44352449	0.77240235	2.08600304	2.224413

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1783.63377632	7.71407883	12.66500564	913.10230264	1.56050450	870.53147368

S**2

	exact	expectation value
Total S2 (S squared)	12.00000000	15.00186260

Timing

Factor
Cpu	2471487.76233100
System	42376.02833600
Elapsed	2520998.49984789

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

Quadrupole moment

S**2

Timing

Input file