/PBE/W W03O11-1H

Title:	/PBE/W W03O11-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94724
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO11W3
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)

15
/PBE/W W03O11-1H
W	13.740036	10.924658	2.412870
O	13.006588	11.011492	0.631592
W	11.646434	11.283727	4.903036
W	9.700201	11.318063	2.202784
O	11.695902	12.783656	5.831862
O	14.426582	9.303668	2.415823
O	10.412970	10.729862	0.639832
O	9.269861	13.008107	1.909611
O	13.533771	11.172934	4.357287
O	15.055366	12.073255	2.181360
O	11.729499	11.198528	2.842620
O	11.603238	9.914079	6.018054
O	9.847116	11.280879	4.265139
O	8.184851	10.394088	2.266954
H	11.985484	10.901506	0.594998

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	-96.3801	eV
Kinetic Energy	121.2115	eV
Coulomb (Steric+OrbInt) Energy	-24.7524	eV
XC Energy	-118.2882	eV
Solvation	-15.1430	eV
Total Bonding Energy	-133.3523	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017500
Orthogonalized Fragments:	0.00012050699623
SCF:	0.00012385168837

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-166.30908467	-161.22152718	-43.57964941	235.69106540

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-739.98455718	-2068.70488983	-564.43667370	-542.36864069	-545.66199478	1282.35319787

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.191881	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.639	34.840	56.749	137.227
	Internal Energy (kcal.mol-1):	0.889	0.889	36.013	37.791
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.750	55.712
	G (kJ.mol-1 // kcal.mol-1)				-12877.1 // -3077.7

Timing

Factor
Cpu	1080.60
System	222.52
Elapsed	1376.49

Report data

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