/Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal

Title:	/Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59131
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO10W3
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)

14
/Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal
W	3.151505	1.918586	11.801188
W	4.557824	5.277789	11.297436
W	3.369192	8.459207	12.832127
O	4.495534	5.218454	9.565021
O	6.227102	5.451224	11.734866
O	1.688926	1.835193	12.722639
O	2.748652	1.654058	10.137604
O	3.599596	6.765400	11.870246
O	4.318176	8.477171	14.317742
O	1.669356	8.685012	13.245713
O	3.889912	9.809099	11.823982
O	3.911898	3.644060	12.029868
O	4.326688	0.527141	12.297286
H	4.266638	0.196105	13.219282

MOLECULAR INFO

Charge:	-1
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	-91.0986	eV
Kinetic Energy	105.1762	eV
Coulomb (Steric+OrbInt) Energy	-32.8069	eV
XC Energy	-95.3744	eV
Solvation	-3.2483	eV
Total Bonding Energy	-117.3520	eV

Fit Test

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


Sum-of-Fragments:	0.00000000016340
Orthogonalized Fragments:	0.00012216550596
SCF:	0.00013712875328

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
345.78046766	-170.83259490	-204.95025292	9.89437006	-603.60944272	-355.67483772

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.072681	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.573	35.592	43.677	124.841
	Internal Energy (kcal.mol-1):	0.889	0.889	31.640	33.418
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	40.148	46.109
	G (kJ.mol-1 // kcal.mol-1)				-11336.2 // -2709.4

Timing

Factor
Cpu	1132.85
System	80.40
Elapsed	1260.79

Report data

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