/PBE/W W03O11-0H

Title:	/PBE/W W03O11-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94725
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O11W3
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)

14
/PBE/W W03O11-0H
W	13.813091	10.732575	2.280632
O	13.548105	11.883321	0.942856
W	11.594184	11.582471	4.733310
W	9.634187	10.923868	2.158533
O	11.837836	13.241741	5.329098
O	13.398128	9.063662	1.805762
O	10.069451	10.392847	0.513300
O	8.709424	12.424548	1.857339
O	13.483120	11.306166	4.112535
O	15.593358	10.687288	2.440829
O	11.524837	10.999041	2.752825
O	11.670502	10.451757	6.104518
O	9.787093	11.583056	4.330644
O	8.553942	9.615162	2.722253

MOLECULAR INFO

Charge:	-4
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	-90.6814	eV
Kinetic Energy	120.4928	eV
Coulomb (Steric+OrbInt) Energy	-14.7433	eV
XC Energy	-120.7339	eV
Solvation	-26.9706	eV
Total Bonding Energy	-132.6364	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017447
Orthogonalized Fragments:	0.00010615068367
SCF:	0.00012168424203

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-223.01886338	-211.76468280	-55.07644880	312.43416829

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-1042.17103550	-2736.25481429	-712.42794271	-672.35959466	-690.21035009	1714.53063016

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.893592	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.635	34.925	63.705	144.265
	Internal Energy (kcal.mol-1):	0.889	0.889	29.801	31.579
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	51.189	57.150
	G (kJ.mol-1 // kcal.mol-1)				-12842.8 // -3069.5

Timing

Factor
Cpu	1405.91
System	280.14
Elapsed	1788.34

Report data

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