/PBE/W W03O10-1H

Title:	/PBE/W W03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94727
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO10W3
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 W03O10-1H
W	3.135665	1.893636	11.744370
W	4.572187	5.263537	11.423453
W	3.379507	8.505204	12.797479
O	4.643141	5.244281	9.690308
O	6.204171	5.411051	11.991323
O	1.619462	1.766081	12.568922
O	2.839381	1.677358	10.051427
O	3.580747	6.743216	11.957497
O	4.633253	8.788436	14.003747
O	1.805553	8.606215	13.587325
O	3.481300	9.776707	11.579522
O	3.855852	3.620787	12.067221
O	4.296021	0.500802	12.267957
H	4.174822	0.121208	13.164699

MOLECULAR INFO

Charge:	-1
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	-91.1024	eV
Kinetic Energy	105.1188	eV
Coulomb (Steric+OrbInt) Energy	-32.7356	eV
XC Energy	-95.3675	eV
Solvation	-3.2834	eV
Total Bonding Energy	-117.3702	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016339
Orthogonalized Fragments:	0.00012242692921
SCF:	0.00013727713168

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
-16.24066421	-42.97637333	-56.94976968	73.17106057

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
342.53119450	-173.67903308	-209.72649893	4.12281814	-607.00448693	-346.65401264

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.072021	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.573	35.569	60.185	141.326
	Internal Energy (kcal.mol-1):	0.889	0.889	33.416	35.193
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.107	52.068
	G (kJ.mol-1 // kcal.mol-1)				-11351.1 // -2713

Timing

Factor
Cpu	2615.75
System	372.08
Elapsed	3127.56

Report data

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