/Minima_Calculations/W03O11H2_intlineal/W03O11H2_intlineal2 W03O11H2_intlineal2

Title:	/Minima_Calculations/W03O11H2_intlineal/W03O11H2_intlineal2 W03O11H2_intlineal2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59128
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_intlineal2 W03O11H2_intlineal2
O	0.673406	3.977664	-2.933214
O	2.230372	-0.412055	-0.484439
O	-0.631290	-0.681004	-0.625681
O	0.542056	2.129848	-0.650391
O	2.957602	3.691311	-1.319466
W	0.699328	0.301944	0.012947
O	0.634158	0.299704	1.770432
O	0.610865	5.235988	-0.304585
W	1.223415	3.744286	-1.300330
O	-2.785510	-4.474638	0.497417
O	-2.710269	-1.619361	1.061309
O	-2.144153	-2.798641	-1.677348
O	-0.178619	-3.171191	0.607424
W	-1.842983	-2.823487	0.077906
H	-2.772119	-4.688883	1.451591
H	1.179044	5.543314	0.433330

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	-94.6616	eV
Kinetic Energy	118.4457	eV
Coulomb (Steric+OrbInt) Energy	-35.4481	eV
XC Energy	-111.7428	eV
Solvation	-8.5255	eV
Total Bonding Energy	-131.9323	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017447
Orthogonalized Fragments:	0.00013664235585
SCF:	0.00015147907376

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
-8.48171170	-25.73321739	0.68869423	-4.98860616	11.36982210	13.47031785

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.400687	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.643	35.744	49.480	130.866
	Internal Energy (kcal.mol-1):	0.889	0.889	40.052	41.829
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.815	51.776
	G (kJ.mol-1 // kcal.mol-1)				-12715.3 // -3039

Timing

Factor
Cpu	7907.79
System	666.06
Elapsed	8607.61

Report data

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