/Minima_Calculations/W03O11H2_intlineal W03O11H2_intlineal

Title:	/Minima_Calculations/W03O11H2_intlineal W03O11H2_intlineal
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59127
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O11W3
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)

16
/Minima_Calculations/W03O11H2_intlineal W03O11H2_intlineal
O	-0.730154	4.467196	-1.661012
O	2.343495	-0.258706	-0.941743
O	-0.474801	-0.926078	-0.647573
O	0.443301	1.991072	-0.355239
O	1.875702	3.627287	-2.516743
W	0.871575	0.173725	-0.104524
O	1.090992	-0.170017	1.606228
O	1.529293	4.801482	0.074666
W	0.790064	3.741264	-1.129425
O	-2.904313	-3.746016	0.848895
O	-3.057995	-1.732959	-0.978250
O	-0.866619	-3.610823	-1.136204
H	-0.313455	-1.435253	1.760783
O	-1.074381	-2.064009	1.693283
W	-1.751947	-2.506903	-0.101411
H	-2.439331	-4.297722	1.509756

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	-96.3672	eV
Kinetic Energy	120.0869	eV
Coulomb (Steric+OrbInt) Energy	-36.9247	eV
XC Energy	-112.6950	eV
Solvation	-6.8373	eV
Total Bonding Energy	-132.7373	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017476
Orthogonalized Fragments:	0.00011905248070
SCF:	0.00013736415294

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
19.12258063	-37.19224469	1.64250318	-59.03507162	16.84090018	39.91249098

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.437453	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.643	35.710	53.254	134.607
	Internal Energy (kcal.mol-1):	0.889	0.889	41.380	43.158
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	48.546	54.508
	G (kJ.mol-1 // kcal.mol-1)				-12792.1 // -3057.4

Timing

Factor
Cpu	2034.31
System	195.52
Elapsed	2335.81

Report data

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