/Minima_Calculations/W02O7H0_int W02O7H0_int

Title:	/Minima_Calculations/W02O7H0_int W02O7H0_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59138
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O7W2
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)

9
/Minima_Calculations/W02O7H0_int W02O7H0_int
W	-0.317569	5.979928	2.522326
W	-0.874616	3.371555	5.074499
O	0.372466	2.143424	4.811014
O	-0.140175	4.883853	1.145093
O	-0.400366	5.005930	4.178553
O	-1.797542	6.925661	2.301136
O	-1.020711	3.674824	6.812728
O	1.065159	7.085304	2.556019
O	-2.415071	2.743850	4.471787

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	-58.0525	eV
Kinetic Energy	77.2650	eV
Coulomb (Steric+OrbInt) Energy	-22.9139	eV
XC Energy	-72.6761	eV
Solvation	-7.5228	eV
Total Bonding Energy	-83.9004	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011235
Orthogonalized Fragments:	0.00008765582970
SCF:	0.00009621224909

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
135.46031015	27.20037470	32.17922717	-107.97225565	-151.16968904	-27.48805450

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.552001	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.393	32.199	26.317	102.909
	Internal Energy (kcal.mol-1):	0.889	0.889	16.852	18.629
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	25.016	30.978
	G (kJ.mol-1 // kcal.mol-1)				-8143.1 // -1946.2

Timing

Factor
Cpu	258.54
System	80.75
Elapsed	358.73

Report data

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