/Minima_Calculations/W01O4H2_int W01O4H2_int

Title:	/Minima_Calculations/W01O4H2_int W01O4H2_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59142
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O4W
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)

7
/Minima_Calculations/W01O4H2_int W01O4H2_int
W	0.220725	1.249292	2.761378
O	1.254351	-0.323759	2.551686
O	-0.660192	1.598713	1.312056
O	1.261206	2.742164	3.286285
O	-0.901292	0.944012	4.051027
H	1.580299	3.338321	2.576066
H	1.563144	-0.540924	1.646686

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	-35.9684	eV
Kinetic Energy	42.4741	eV
Coulomb (Steric+OrbInt) Energy	-15.4368	eV
XC Energy	-38.5987	eV
Solvation	-0.8334	eV
Total Bonding Energy	-48.3632	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006190
Orthogonalized Fragments:	0.00003455701817
SCF:	0.00005354758713

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
6.35789553	8.28301852	9.77955342	12.27393282	0.41157331	-18.63182835

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.829970	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.449	26.506	16.747	85.702
	Internal Energy (kcal.mol-1):	0.889	0.889	21.934	23.711
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	16.971	22.933
	G (kJ.mol-1 // kcal.mol-1)				-4671.6 // -1116.5

Timing

Factor
Cpu	210.05
System	46.44
Elapsed	268.41

Report data

Creative Commons License

This HTML file

Creative Commons License