/Anionic_Model _A-PW9O34_9-

Title:	/Anionic_Model _A-PW9O34_9-
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313000
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 _A-PW9O34_9-
W	-4.169561	-4.971365	9.710324
W	-0.127786	-1.943192	10.914717
W	-2.131216	0.938009	10.837422
W	-6.347707	-1.841007	9.623157
W	-2.668187	-1.635783	8.512494
O	-2.528712	-1.473000	10.949300
O	-2.288149	0.271833	8.961514
O	-4.506977	-1.275486	8.765046
O	-0.760130	-1.925107	9.021071
O	-2.490179	-1.559473	6.735896
O	-5.550513	-3.614545	9.476988
O	-6.458200	0.043853	10.176008
O	-4.016020	1.078119	10.889727
O	-0.350185	0.037959	10.794081
O	-7.634691	-2.413469	10.747890
O	-0.653517	-3.755447	11.019900
O	-7.234088	-1.726445	8.076507
O	-1.618571	2.618287	10.509064
O	-4.332187	-5.899875	8.192825
O	-2.976329	-3.475301	8.823271
W	-5.818221	0.699317	11.916848
W	-1.663068	-5.275256	12.080553
O	1.633436	-2.057371	10.633713
O	-2.698062	1.948654	15.274557
P	-3.556418	-2.161415	11.948017
O	-3.138533	-1.831565	13.422601
O	-4.995945	-1.608225	11.667585
O	-3.530117	-3.712599	11.723438
O	-2.456222	-5.710188	10.334024
O	-5.182352	-5.936059	10.847189
O	0.511642	-2.659293	15.398580
O	-0.242911	-1.788823	12.795295
O	-1.196410	-4.139050	13.594670
O	-0.266890	-6.388553	12.034085
O	-4.631783	0.793811	13.461815
O	-7.147422	-0.058714	12.869623
O	-2.077069	0.844764	12.724770
O	-4.034225	-0.436550	15.815216
O	-6.372756	2.393017	11.795720
O	-2.860395	-6.221094	13.039924
O	-1.383928	-0.567743	14.975873
W	-3.057679	0.365381	14.529786
W	-1.078469	-2.475493	14.605841
O	-2.201917	-3.068089	15.884721

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:	1572.48763654
COSMO surface volume:	3802.03039374

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-304.772099	eV
Kinetic Energy	298.453625	eV
Coulomb (Steric+OrbInt) Energy	71.088370	eV
XC Energy	-359.901011	eV
Solvation	-102.622893	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-397.754001	eV

Fit Test

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


Sum-of-Fragments:	0.00000000051694
Orthogonalized Fragments:	0.00040770206291
SCF:	0.00028576171893

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
1907.89206696	-260.21934835	1743.55553011	2194.03069615	1043.86741905	-4101.92276311

Timing

Factor
Cpu	68616.73259800
System	152.57629500
Elapsed	69053.90219998

Input file

Report data

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