/Minima_Calculations/W03O11H1_intlineal W03O11H1_intlineal

Title:	/Minima_Calculations/W03O11H1_intlineal W03O11H1_intlineal
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59129
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO11W3
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)

15
/Minima_Calculations/W03O11H1_intlineal W03O11H1_intlineal
O	-1.551445	0.761529	-4.726857
O	1.906788	0.841203	-0.470895
O	-0.359912	-0.778165	0.305731
O	-0.750328	1.289228	-1.863170
O	1.003056	1.994867	-4.264796
W	0.161340	0.842382	-0.243848
O	-0.223388	2.029082	1.000014
O	-1.410704	3.490789	-3.831035
W	-0.665824	1.891118	-3.690938
O	-0.452185	-3.924675	3.202984
O	-1.361594	-3.268803	0.688954
O	1.404843	-2.350752	1.708385
H	0.040066	-3.724069	4.023448
O	-1.109725	-1.159031	2.927336
W	-0.367811	-2.434164	1.919430

MOLECULAR INFO

Charge:

-3

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	-91.3871	eV
Kinetic Energy	120.4384	eV
Coulomb (Steric+OrbInt) Energy	-31.1903	eV
XC Energy	-115.6459	eV
Solvation	-14.7950	eV
Total Bonding Energy	-132.5800	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017427
Orthogonalized Fragments:	0.00011118053749
SCF:	0.00013664104295

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
52.77027474	-5.36277317	-5.45353413	-9.50408084	67.44198036	-43.26619390

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.140768	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.639	35.776	47.948	129.362
	Internal Energy (kcal.mol-1):	0.889	0.889	33.824	35.601
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.712	50.674
	G (kJ.mol-1 // kcal.mol-1)				-12802 // -3059.7

Report data

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