/Tungsten/W10O32_2H W10O32

Title:	/Tungsten/W10O32_2H W10O32_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28695
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O32W10
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

44
/Tungsten/W10O32_2H W10O32_2H
O	0.063454	-0.156967	0.012465
O	1.811138	-2.622251	-2.484679
W	1.967722	-0.017056	1.463415
W	1.038914	1.589812	-1.359756
W	-1.940010	-0.001017	-1.290021
W	-0.908607	1.762418	1.404482
W	0.877371	-1.645620	-1.150468
O	2.305608	1.322734	0.072970
O	-0.738628	1.331824	-2.074011
O	-2.670852	-1.390272	-0.185912
O	1.171228	-1.401843	2.523426
O	-2.271977	1.270940	0.140888
O	0.736556	1.260756	2.260166
O	2.320940	-1.354054	0.100798
O	-0.783105	-1.345113	-2.086161
O	-1.740850	0.296902	2.577846
O	0.045667	2.632977	0.051005
O	1.591496	-0.025194	-2.152027
O	0.239583	-3.090692	-0.243831
O	-1.531068	3.093842	2.293938
O	-3.245233	0.215274	-2.393560
O	1.730287	2.839117	-2.332583
O	3.449079	0.192349	2.317614
O	-1.565063	-2.636439	2.322334
O	-4.948860	-2.985523	0.015977
W	-2.379906	-1.147382	3.484887
W	-2.541049	-4.382928	3.695577
W	-0.593146	-4.555657	0.930079
W	0.437534	-2.791997	3.624393
W	-3.468158	-2.776736	0.871477
O	-3.094122	-2.768171	4.487051
O	-1.547403	-5.426006	2.283184
O	0.770255	-4.063073	2.193501
O	-0.719686	-1.448698	4.420820
O	-3.822816	-1.439877	2.235036
O	-2.237972	-4.053943	0.073647
O	-0.763934	-4.125811	4.408401
O	-3.806807	-4.116099	2.261614
O	1.741530	-3.010220	4.729054
O	0.030077	-5.887115	0.041201
O	-3.232512	-5.632582	4.667935
O	-3.311985	-0.169217	4.819251
H	-3.282523	0.810658	4.785736
H	1.794196	-3.602263	-2.445260

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

Solvation input

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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-337.5872	eV
Kinetic Energy	334.3383	eV
Coulomb (Steric+OrbInt) Energy	-52.7536	eV
XC Energy	-313.4465	eV
Solvation	-5.4673	eV
Total Bonding Energy	-374.9163	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053527
Orthogonalized Fragments:	0.00040719014172
SCF:	0.00028625807866

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
11.37543037	-57.98272428	6.99974463	-16.41232799	83.68659810	5.03689762

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.472693	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.133	40.846	189.342	279.321
	Internal Energy (kcal.mol-1):	0.889	0.889	110.519	112.296
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	179.971	185.933
	G (kJ.mol-1 // kcal.mol-1)				-36050 // -8616.2

Timing

Factor
Cpu	24495.17
System	1290.72
Elapsed	26507.65

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing