H2P2Tc4W20O79

Title:	H2P2Tc4W20O79_SP12
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/108233
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_SP12
W	0.591521	8.185802	8.484217
W	2.024066	6.343377	11.431900
W	-0.760634	6.465566	5.759241
W	2.720987	6.467804	6.309625
W	-1.708304	6.339039	10.822629
O	-15.068798	4.596495	9.216305
O	5.845331	4.595801	9.220313
Tc	3.885495	4.595462	9.251841
O	-8.393606	4.597758	9.242269
Tc	-2.834986	4.595545	8.175344
O	-8.727850	8.050693	6.872665
P	0.572928	4.595626	8.551957
O	0.097767	6.245954	11.546680
O	-2.005485	4.591565	11.637020
O	1.113722	6.719409	5.234681
O	2.066568	4.591179	12.295341
O	-0.495239	8.053708	6.885468
O	-0.541326	4.599571	5.254674
O	-1.561835	7.150764	4.375945
O	1.687239	7.570348	9.953575
O	2.127370	8.050946	7.307482
O	-0.901178	7.574529	9.538738
O	-2.181743	5.956084	6.844366
O	3.725852	5.980253	10.703048
O	2.681472	4.599248	5.769407
O	-0.829166	4.594651	9.244369
O	-4.611026	4.596088	7.405623
O	1.696192	4.594560	9.649071
O	-3.073575	5.984358	9.591116
O	3.921910	7.151677	5.253583
O	3.733071	5.952507	7.794299
O	2.417856	7.409916	12.744153
O	-3.073168	3.203401	9.587906
O	0.718241	5.869953	7.681919
O	0.550090	9.896278	8.767482
O	-7.657302	7.141432	4.367652
O	-2.486755	7.411013	11.942857
O	-6.739650	1.781090	11.941570
O	-7.039726	5.953741	6.839734
O	0.718466	3.323518	7.678806
O	-10.910828	7.575885	9.941154
O	3.733366	3.241493	7.791239
O	-6.740615	7.421588	11.934810
O	-12.957736	5.949760	7.781172
O	-6.150167	5.989304	9.587284
O	-9.773589	-0.703980	8.761940
O	-12.949067	5.986291	10.688931
O	0.098112	2.937878	11.542667
O	1.114444	2.480082	5.229625
O	-0.494319	1.141496	6.877000
O	-9.774743	9.897759	8.748409
O	-1.560847	2.050527	4.369287
O	1.687761	1.617975	9.946246
O	2.128439	1.143693	7.299334
O	-0.900627	1.613955	9.531470
O	3.922680	2.048288	5.247643
O	2.418781	1.771169	12.736824
O	0.551044	-0.705516	8.754385
O	-2.486108	1.771274	11.936403
W	-9.814775	8.186250	8.470910
W	-7.517367	6.346269	10.816584
Tc	-13.110449	4.596857	9.240410
W	-11.942275	6.463271	6.296979
W	-8.459648	6.459216	5.751752
O	-9.939884	3.322593	7.678542
O	-11.292771	4.601219	12.290234
W	-11.250931	6.351028	11.421105
O	-10.334164	6.711109	5.224348
W	-9.814291	1.006847	8.480341
W	-7.516719	2.853353	10.820637
W	-11.941679	2.724072	6.301396
W	0.591942	1.005649	8.475220
W	2.024699	2.841023	11.427368
W	-0.759969	2.732728	5.754266
W	2.721571	2.729241	6.305389
W	-1.707877	2.846066	10.818685
W	-8.459034	2.726780	5.756921
W	-11.250052	2.849432	11.425932
O	-9.322997	2.945828	11.542509
O	-10.333520	2.473288	5.229446
O	-11.349941	1.142799	7.301741
O	-13.140719	2.039607	5.243706
O	-8.726876	1.138580	6.881585
O	-10.909954	1.620236	9.949017
O	-12.957214	3.240795	7.784487
Tc	-6.387199	4.596910	8.175256
O	-6.149707	3.208065	9.590788
O	-12.948124	3.211216	10.691897
O	-11.646135	1.782966	12.737768
O	-7.219719	4.600921	11.635419
O	-11.901315	4.592857	5.762307
O	-8.321485	1.617697	9.534499
O	-13.141270	7.144355	5.237087
O	-11.647158	7.420799	12.730190
O	-9.940183	5.868604	7.675329
P	-9.795491	4.596724	8.549083
O	-9.323522	6.255179	11.538225
O	-7.656254	2.041431	4.374633
O	-8.677891	4.592547	5.251612
O	-8.322296	7.578482	9.526903
O	-7.039443	3.235942	6.843540
O	-10.918538	4.597848	9.646048
O	-2.181257	3.238830	6.840871
O	3.726421	3.206676	10.699703
O	-11.350966	8.047253	7.292853
H	6.163677	4.594430	10.147024
H	-15.368934	4.595794	8.283527

MOLECULAR INFO

Charge:	-10
Multiplicity:	13
Spin polarization:	12

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:	3358.31517088
COSMO surface volume:	10108.76304048

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-835.620780	eV
Kinetic Energy	898.497482	eV
Coulomb (Steric+OrbInt) Energy	-39.531517	eV
XC Energy	-1143.262837	eV
Solvation	-90.531399	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1210.449056	eV

Fit Test

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


Sum-of-Fragments:	0.00000000138392
Orthogonalized Fragments:	0.00118122620992
SCF:	0.00042494314976

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
87.11540615	-86.85421994	-160.29772130	182.315701

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-66.79115565	1135.06696006	2135.26338947	1404.24782343	-2088.38494731	-1337.45666778

S**2

	exact	expectation value
Total S2 (S squared)	42.00000000	42.05705346

Timing

Factor
Cpu	32936.42639800
System	601.12956800
Elapsed	33744.36475396

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