H2P2Tc4W20O79

Title:	H2P2Tc4W20O79_SP6
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/108230
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_SP6
W	1.128277	8.194000	8.313215
W	2.965474	6.330137	10.996227
W	-0.617915	6.450770	5.857670
W	2.944409	6.453793	5.910610
W	-0.833735	6.319124	10.891587
O	-15.928254	4.596124	8.459348
O	6.782266	4.596124	8.459348
Tc	4.708333	4.596697	8.615390
O	-8.989330	4.597867	9.296004
Tc	-2.598122	4.596350	8.457196
O	-8.958146	8.045910	6.892381
P	1.137516	4.596527	8.434854
O	1.057577	6.223354	11.366836
O	-1.046095	4.600242	11.780993
O	1.184497	6.689154	5.090962
O	3.133906	4.600610	11.876302
O	-0.189543	8.048297	6.900970
O	-0.461618	4.592841	5.344338
O	-1.563600	7.124679	4.566675
O	2.415439	7.578232	9.608985
O	2.493865	8.052387	6.953020
O	-0.223298	7.570284	9.539973
O	-1.949043	5.948475	7.086393
O	4.586346	5.983560	10.067684
O	2.829201	4.592801	5.393277
O	-0.160802	4.597397	9.300782
O	-4.577769	4.595743	8.052046
O	2.450995	4.597567	9.306508
O	-2.421237	5.967585	9.899846
O	3.946639	7.132893	4.664739
O	4.228452	5.950485	7.201443
O	3.514566	7.401311	12.246949
O	-2.421110	3.228123	9.902772
O	1.146683	5.870320	7.544411
O	1.118779	9.903718	8.599900
O	-7.581676	7.119926	4.560372
O	-1.440029	7.393763	12.113066
O	-7.710905	1.810255	12.117769
O	-7.198085	5.946873	7.081991
O	1.146684	3.320832	7.547546
O	-11.563310	7.579885	9.600791
O	4.228335	3.239532	7.204754
O	-7.710778	7.397235	12.105984
O	-13.375529	5.947566	7.191366
O	-6.728048	5.968533	9.895072
O	-10.266764	-0.710871	8.610900
O	-13.733953	5.986180	10.057208
O	1.057606	2.976384	11.370171
O	1.184454	2.496070	5.096215
O	-0.189824	1.141282	6.909052
O	-10.266482	9.903876	8.589226
O	-1.563481	2.059468	4.572335
O	2.415485	1.617504	9.616073
O	2.493919	1.137005	6.961341
O	-0.223527	1.625160	9.546934
O	3.946631	2.050936	4.670986
O	3.514242	1.800838	12.253519
O	1.118527	-0.710416	8.612471
O	-1.439922	1.807368	12.119505
W	-10.276464	8.193432	8.305116
W	-8.317046	6.321096	10.885735
Tc	-13.854785	4.596320	8.603011
W	-12.089573	6.451188	5.901118
W	-8.527756	6.447830	5.852073
O	-10.295907	3.319414	7.543298
O	-12.284164	4.603040	11.870232
W	-12.116977	6.331778	10.987962
O	-10.330782	6.685362	5.082833
W	-10.276664	0.998106	8.319673
W	-8.317135	2.881415	10.892793
W	-12.089679	2.730132	5.908851
W	1.128146	0.998676	8.321718
W	2.965476	2.868906	11.000246
W	-0.617972	2.736245	5.862143
W	2.944405	2.733127	5.915228
W	-0.833833	2.879373	10.895548
W	-8.527931	2.733381	5.859816
W	-12.117184	2.870727	10.994920
O	-10.207482	2.978100	11.365602
O	-10.330806	2.492460	5.091509
O	-11.641853	1.135655	6.957797
O	-13.091700	2.046829	4.664865
O	-8.958314	1.139586	6.906668
O	-11.563554	1.616741	9.612674
O	-13.375546	3.239403	7.197232
Tc	-6.548574	4.596145	8.455209
O	-6.728056	3.229756	9.900951
O	-13.734130	3.212558	10.063008
O	-12.665788	1.803763	12.249706
O	-8.103808	4.603062	11.776481
O	-11.975547	4.589615	5.385780
O	-8.924669	1.625438	9.543872
O	-13.091598	7.129555	4.654371
O	-12.665540	7.403807	12.238199
O	-10.295793	5.868980	7.538138
P	-10.287446	4.596135	8.429625
O	-10.207289	6.225640	11.359047
O	-7.581609	2.056053	4.571098
O	-8.685632	4.589600	5.340507
O	-8.924510	7.571287	9.531935
O	-7.198404	3.239909	7.087775
O	-11.601007	4.597978	9.301588
O	-1.949106	3.241300	7.089458
O	4.586351	3.213279	10.071112
O	-11.641647	8.050031	6.943661
H	7.092491	4.596387	9.389004
H	-16.132517	4.595214	7.500709

MOLECULAR INFO

Charge:	-10
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:	3489.22018078
COSMO surface volume:	10163.32232736

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-822.090640	eV
Kinetic Energy	849.490966	eV
Coulomb (Steric+OrbInt) Energy	-15.581509	eV
XC Energy	-1130.330506	eV
Solvation	-88.704807	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1207.216508	eV

Fit Test

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


Sum-of-Fragments:	0.00000000138308
Orthogonalized Fragments:	0.00101924092549
SCF:	0.00038913066877

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
86.60708494	-86.85711457	-158.16846093	180.447833

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-297.09670233	1128.36840658	2097.97884947	1470.28033890	-2060.72620290	-1173.18363657

S**2

	exact	expectation value
Total S2 (S squared)	12.00000000	14.82544145

Timing

Factor
Cpu	125495.48697700
System	2097.89511000
Elapsed	129123.16805196

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