/Minima_Calculations/W02O8H1_int W02O8H1_int

Title:	/Minima_Calculations/W02O8H1_int W02O8H1_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59134
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO8W2
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/W02O8H1_int W02O8H1_int
W	-1.975389	-0.346401	-0.275564
O	-2.985181	-1.499967	0.656900
O	-2.741544	-0.010256	-1.862837
O	-1.752918	1.187368	0.649515
O	-0.303115	-1.015137	-0.506162
H	0.039956	1.065751	0.679935
W	1.971000	-0.434032	-0.173019
O	2.031815	-0.544179	-1.952898
O	1.038381	1.057647	0.714526
O	2.035308	-2.047740	0.586794
O	3.568279	0.245556	0.228317

MOLECULAR INFO

Charge:	-3
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	-62.6927	eV
Kinetic Energy	89.0030	eV
Coulomb (Steric+OrbInt) Energy	-18.5990	eV
XC Energy	-89.2605	eV
Solvation	-16.6078	eV
Total Bonding Energy	-98.1568	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012364
Orthogonalized Fragments:	0.00007778381555
SCF:	0.00009949913594

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
-52.68595934	0.38950507	-2.84611090	25.82342565	-1.05594011	26.86253370

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.907008	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.497	32.600	35.766	112.863
	Internal Energy (kcal.mol-1):	0.889	0.889	26.488	28.266
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.188	39.150
	G (kJ.mol-1 // kcal.mol-1)				-9490.7 // -2268.3

Timing

Factor
Cpu	651.54
System	81.19
Elapsed	772.84

Report data

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