H2P2Tc4W20O79

Title:	H2P2Tc4W20O79_SP2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/108218
Program:	AMS 2021.101
Author:	Hosseini, Farzaneh
Formula:	H2O79P2Tc4W20
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

107
H2P2Tc4W20O79_SP2
W	5.986953	3.578337	-0.050821
W	7.878281	1.749017	2.643990
W	4.190579	1.876067	-2.543212
W	7.747715	1.850627	-2.523770
W	4.083845	1.739334	2.607131
O	-11.340163	-0.016833	-0.157035
O	11.370357	-0.016833	-0.157035
Tc	9.399805	-0.010500	0.195344
O	-4.701840	0.008319	0.871842
Tc	2.484838	0.010598	0.125774
O	-4.648050	3.453827	-1.557480
P	6.010707	-0.000496	0.071130
O	5.972858	1.662348	3.053653
O	3.848588	0.011836	3.486982
O	5.957819	2.103298	-3.336853
O	8.036160	-0.001195	3.515977
O	4.623282	3.442743	-1.457412
O	4.305583	-0.000367	-3.046212
O	3.207136	2.566225	-3.814284
O	7.298671	2.985815	1.218316
O	7.294606	3.455804	-1.478026
O	4.647142	2.990794	1.200059
O	2.880300	1.385336	-1.283331
O	9.447140	1.400092	1.667192
O	7.546655	-0.010476	-3.082446
O	4.803762	0.004788	1.042808
O	-0.629029	0.018993	-0.237288
O	7.335519	-0.003163	0.925556
O	2.512317	1.406392	1.586293
O	8.757185	2.525920	-3.785761
O	8.985678	1.341040	-1.247378
O	8.455324	2.836701	3.884574
O	2.503884	-1.380467	1.590842
O	5.985113	1.269229	-0.827979
O	5.985426	5.302976	0.221943
O	-3.246583	2.563182	-3.913550
O	3.486409	2.828702	3.837792
O	-3.441529	-2.803290	3.757598
O	-2.931069	1.374993	-1.389875
O	5.977212	-1.273065	-0.823750
O	-7.276065	2.987575	1.159932
O	8.977143	-1.364595	-1.242460
O	-3.462135	2.846282	3.740741
O	-8.988801	1.334014	-1.306371
O	-2.493999	1.419247	1.518309
O	-5.948778	-5.303339	0.164585
O	-9.410402	1.393209	1.618887
O	5.962514	-1.653440	3.059131
O	5.944843	-2.115315	-3.329812
O	4.601579	-3.440247	-1.446022
O	-5.987339	5.306997	0.133851
O	3.191334	-2.562555	-3.805967
O	7.280071	-2.991132	1.228091
O	7.272966	-3.469854	-1.466589
O	4.628433	-2.979704	1.209849
O	8.741684	-2.556506	-3.776792
O	8.437970	-2.840652	3.893549
O	5.952201	-5.303328	0.239402
O	3.468647	-2.801577	3.846986
W	-5.985655	3.586492	-0.144867
W	-4.045289	1.755912	2.503535
Tc	-9.371563	-0.009925	0.141490
W	-7.767412	1.850699	-2.598414
W	-4.215806	1.869065	-2.630423
O	-5.973317	-1.275200	-0.920284
O	-7.981353	0.003914	3.450343
W	-7.841107	1.755434	2.568478
O	-6.000849	2.109357	-3.425761
W	-5.959321	-3.584482	-0.124147
W	-4.032425	-1.724407	2.513705
W	-7.754006	-1.875617	-2.587391
W	5.964525	-3.579657	-0.039092
W	7.867344	-1.753403	2.649585
W	4.178990	-1.874510	-2.536970
W	7.736201	-1.870790	-2.517344
W	4.073048	-1.719992	2.612872
W	-4.202581	-1.868712	-2.619633
W	-7.828788	-1.750572	2.578115
O	-5.926912	-1.621913	2.972807
O	-5.985562	-2.126080	-3.413789
O	-7.292964	-3.468338	-1.524570
O	-8.778225	-2.564780	-3.827292
O	-4.622893	-3.450710	-1.538050
O	-7.254223	-2.986837	1.176190
O	-8.979067	-1.360071	-1.298492
Tc	-2.446499	0.014420	0.034413
O	-2.483438	-1.382398	1.527125
O	-9.400622	-1.405968	1.626382
O	-8.389189	-2.830527	3.831740
O	-3.845523	0.019041	3.389434
O	-7.578801	-0.013442	-3.156383
O	-4.622396	-2.973734	1.135533
O	-8.796437	2.525189	-3.842504
O	-8.409473	2.837715	3.816136
O	-5.982345	1.272691	-0.927427
P	-5.969704	0.001331	-0.030959
O	-5.938773	1.641842	2.964253
O	-3.227974	-2.562597	-3.898650
O	-4.363064	-0.001728	-3.157896
O	-4.644694	2.992418	1.118635
O	-2.922257	-1.357688	-1.381765
O	-7.271011	-0.000749	0.858949
O	2.871694	-1.371314	-1.278998
O	9.438347	-1.416557	1.671802
O	-7.318337	3.452735	-1.544304
H	11.807995	-0.015989	0.718004
H	-11.488736	-0.021294	-1.124723

MOLECULAR INFO

Charge:	-14
Multiplicity:	3
Spin polarization:	2

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:	3345.49225219
COSMO surface volume:	9005.92329947

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-815.164597	eV
Kinetic Energy	901.496936	eV
Coulomb (Steric+OrbInt) Energy	40.594324	eV
XC Energy	-1171.336998	eV
Solvation	-177.344062	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1221.754387	eV

Fit Test

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


Sum-of-Fragments:	0.00000000138272
Orthogonalized Fragments:	0.00101288984133
SCF:	0.00039486499966

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
-3.46385065	-0.01213815	1.81939413	1.819435

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1746.87184237	0.32325173	38.23668685	899.98117293	0.02470222	846.89066944

S**2

	exact	expectation value
Total S2 (S squared)	2.00000000	5.54318438

Timing

Factor
Cpu	300005.88119500
System	5149.29381000
Elapsed	306600.69821501

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

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