/Anionic_Model _B-PW9O34_9-

Title:	/Anionic_Model _B-PW9O34_9-
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313001
Program:	AMS 2021.106
Author:	Thompson, Jake
Formula:	O34PW9
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

44
/Anionic_Model _B-PW9O34_9-
W	-1.271559	-6.480655	-0.000047
O	2.182021	-0.430468	-1.582799
W	1.881838	-5.492999	1.915966
W	-3.085912	-3.917177	1.736174
W	2.882601	-2.049545	1.881133
W	0.019334	-2.947439	-3.610611
W	2.888989	-2.049010	-1.866705
O	3.217334	-4.152276	-2.077968
O	-0.665802	-1.319706	3.306313
O	2.176130	-0.431091	1.595419
O	0.977914	-4.855586	-3.440939
O	2.726332	-6.933010	-2.541890
O	2.350014	-5.602489	0.005992
O	-1.559275	-3.911225	2.955937
O	1.883270	-2.331749	3.564220
O	0.183564	-6.279515	-1.310103
O	-0.207315	-3.127891	5.382239
O	-0.654814	-1.318980	-3.303850
O	0.786514	-3.191200	1.291429
O	-2.475468	-5.932092	-1.358212
O	-0.551564	-1.381416	0.001504
W	-3.079947	-3.916668	-1.741734
O	0.790840	-3.190943	-1.284225
O	-1.491503	-8.251156	-0.000869
O	-1.337866	-3.854825	0.000050
O	-3.273617	-2.138077	-1.723336
O	3.330416	-2.376793	0.007911
O	-2.479994	-5.932541	1.354360
O	1.895098	-2.330806	-3.553038
P	-0.107887	-2.812065	0.002142
O	-1.549302	-3.910613	-2.956477
O	-4.396433	-4.438280	2.837087
O	-3.987130	-4.167677	-0.004345
W	1.887891	-5.492361	-1.905568
O	0.179910	-6.280999	1.314502
O	-3.279652	-2.138602	1.717565
O	2.718456	-6.933512	2.554955
O	4.495847	-1.655774	2.547157
O	0.966303	-4.856475	3.448112
W	0.007315	-2.948163	3.615172
O	3.210443	-4.152634	2.093171
O	-4.386870	-4.437439	-2.847092
O	4.504441	-1.655452	-2.527443
O	-0.189321	-3.126962	-5.378401

MOLECULAR INFO

Charge:	-9
Multiplicity:	1

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:	1509.00589769
COSMO surface volume:	3903.95946854

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-303.355085	eV
Kinetic Energy	298.295757	eV
Coulomb (Steric+OrbInt) Energy	70.299979	eV
XC Energy	-358.797675	eV
Solvation	-103.425575	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-396.982598	eV

Fit Test

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


Sum-of-Fragments:	0.00000000051672
Orthogonalized Fragments:	0.00043319419938
SCF:	0.00029925905215

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
170.21098007	-18.63634065	0.01226042	-327.97277211	0.39830940	157.76179204

Timing

Factor
Cpu	12626.30955700
System	95.66685300
Elapsed	12878.50573301

Input file

Report data

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