/PBE/W W03O10-0H

Title:	/PBE/W W03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94728
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O10W3
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)

13
/PBE/W W03O10-0H
W	3.108205	1.897866	11.879630
W	4.130637	5.239470	10.697087
W	3.924003	8.310091	12.812150
O	3.867921	5.539800	9.001738
O	5.830868	4.943084	10.905709
O	2.394188	0.825606	10.672601
O	4.729221	1.314354	12.255794
O	3.625471	6.759678	11.662337
O	4.969463	9.483353	12.010114
O	4.688884	7.827108	14.326834
O	2.381422	9.084507	13.181333
O	3.145029	3.731338	11.200580
O	2.128907	1.824444	13.346375

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	-87.4226	eV
Kinetic Energy	107.7870	eV
Coulomb (Steric+OrbInt) Energy	-32.4804	eV
XC Energy	-99.2408	eV
Solvation	-6.7913	eV
Total Bonding Energy	-118.1480	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016322
Orthogonalized Fragments:	0.00012057177140
SCF:	0.00013371509978

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
-36.94158237	-48.70601987	-117.84836694	132.75991289

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
568.58833798	-225.98255493	-502.20422941	324.72510723	-684.78870594	-893.31344521

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.803796	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.568	35.605	63.603	144.777
	Internal Energy (kcal.mol-1):	0.889	0.889	27.797	29.574
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.062	53.023
	G (kJ.mol-1 // kcal.mol-1)				-11453.9 // -2737.6

Timing

Factor
Cpu	1834.22
System	275.70
Elapsed	2205.34

Report data

Creative Commons License

This HTML file

Creative Commons License