/Minima_Calculations/W03O10H0_intlineal W03O10H0_intlineal

Title:	/Minima_Calculations/W03O10H0_intlineal W03O10H0_intlineal
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59132
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O10W3
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)

13
/Minima_Calculations/W03O10H0_intlineal W03O10H0_intlineal
W	3.108205	1.897866	11.879630
W	4.130637	5.239470	10.697087
W	3.924003	8.310091	12.812150
O	3.867921	5.539800	9.001738
O	5.830868	4.943084	10.905709
O	2.394188	0.825606	10.672601
O	4.729221	1.314354	12.255794
O	3.625471	6.759678	11.662337
O	4.969463	9.483353	12.010114
O	4.688884	7.827108	14.326834
O	2.381422	9.084507	13.181333
O	3.145029	3.731338	11.200580
O	2.128907	1.824444	13.346375

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	-87.4226	eV
Kinetic Energy	107.7870	eV
Coulomb (Steric+OrbInt) Energy	-32.4804	eV
XC Energy	-99.2408	eV
Solvation	-6.7913	eV
Total Bonding Energy	-118.1480	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016322
Orthogonalized Fragments:	0.00012057177140
SCF:	0.00013371509978

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
568.58833798	-225.98255493	-502.20422941	324.72510723	-684.78870594	-893.31344521

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.803796	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.568	35.605	63.603	144.777
	Internal Energy (kcal.mol-1):	0.889	0.889	27.797	29.574
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.062	53.023
	G (kJ.mol-1 // kcal.mol-1)				-11453.9 // -2737.6

Timing

Factor
Cpu	1834.22
System	275.70
Elapsed	2205.34

Report data

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