/PBE/W W02O07-1H

Title:	/PBE/W W02O07-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94730
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO7W2
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)

10
/PBE/W W02O07-1H
W	-0.230998	5.962141	2.458295
W	-0.906805	3.430094	5.067975
O	-0.187158	1.686114	4.887096
O	0.630211	5.370945	1.035582
O	-0.102171	4.652314	3.905442
O	-1.909006	6.269551	2.012106
O	-0.603100	3.926916	6.706935
O	0.501263	7.486159	2.965010
O	-2.623704	3.413283	4.817583
H	-0.645775	1.074806	4.272628

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	-61.6937	eV
Kinetic Energy	75.0559	eV
Coulomb (Steric+OrbInt) Energy	-24.8025	eV
XC Energy	-68.9092	eV
Solvation	-2.9324	eV
Total Bonding Energy	-83.2819	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011256
Orthogonalized Fragments:	0.00008975347161
SCF:	0.00009852494827

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
2.92064184	-32.33831886	-14.04275083	35.37648748

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
90.56348663	18.21413269	15.13774952	-120.83948744	-96.82640195	30.27600081

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.816932	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.399	32.245	30.178	106.822
	Internal Energy (kcal.mol-1):	0.889	0.889	23.674	25.452
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.053	34.014
	G (kJ.mol-1 // kcal.mol-1)				-8059.8 // -1926.3

Timing

Factor
Cpu	952.06
System	171.24
Elapsed	1175.69

Report data

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