/Minima_Calculations/W02O7H2_int/W02O7H2_int2 W02O7H2_int2

Title:	/Minima_Calculations/W02O7H2_int/W02O7H2_int2 W02O7H2_int2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59136
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O7W2
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)

11
/Minima_Calculations/W02O7H2_int/W02O7H2_int2 W02O7H2_int2
W	-0.452500	5.751119	2.368142
W	-1.123206	3.010523	4.795969
O	0.285789	2.084745	5.297040
O	-1.205074	4.996788	1.042452
O	-0.556437	4.665098	3.821002
O	-1.294481	7.357907	2.755428
O	-2.042685	3.443104	6.231564
O	1.332387	6.089104	1.996248
O	-2.129055	1.983394	3.784251
H	-2.066831	7.670161	2.233134
H	1.731793	5.853058	1.129571

MOLECULAR INFO

Charge:	0
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	-65.2779	eV
Kinetic Energy	71.2057	eV
Coulomb (Steric+OrbInt) Energy	-20.5596	eV
XC Energy	-64.6921	eV
Solvation	-2.5061	eV
Total Bonding Energy	-81.8299	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011271
Orthogonalized Fragments:	0.00009222716525
SCF:	0.00010116171974

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
-16.26925236	0.10865103	21.83501026	132.48097019	-3.54007680	-116.21171783

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.058324	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.405	32.305	39.941	116.651
	Internal Energy (kcal.mol-1):	0.889	0.889	31.559	33.336
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.980	40.942
	G (kJ.mol-1 // kcal.mol-1)				-7898.9 // -1887.9

Timing

Factor
Cpu	1930.16
System	448.63
Elapsed	2404.19

Report data

Creative Commons License

This HTML file

Creative Commons License