/PBE/W W04O13-0H

Title:	/PBE/W W04O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94722
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O13W4
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)

17
/PBE/W W04O13-0H
W	1.094684	4.763198	3.282896
W	-0.388037	2.332073	7.258366
W	-1.389594	2.787710	4.000658
W	0.645998	5.512214	6.420910
O	-1.491303	1.184036	3.316118
O	-0.524541	6.786686	6.597702
O	-0.257858	3.531262	2.622491
O	-0.087926	4.134984	7.652566
O	0.042181	4.024227	4.998091
O	2.597120	3.938922	2.951601
O	-1.033971	1.557155	8.680864
O	0.890052	6.000091	2.059969
O	1.109048	1.537674	6.835010
O	-1.634053	2.163329	5.876251
O	1.539078	5.944440	4.763079
O	-2.921985	3.560840	3.715683
O	1.989807	5.913263	7.462362

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	-122.9856	eV
Kinetic Energy	140.3355	eV
Coulomb (Steric+OrbInt) Energy	-35.2490	eV
XC Energy	-128.8271	eV
Solvation	-6.4530	eV
Total Bonding Energy	-153.1792	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021478
Orthogonalized Fragments:	0.00015374377080
SCF:	0.00015376613302

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
-1.86094666	-37.95894803	-47.40960678	60.76195909

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
157.13223341	-24.79599325	-10.95049285	-25.62057274	-203.78932454	-131.51166067

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.129885	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.409	36.218	74.826	157.453
	Internal Energy (kcal.mol-1):	0.889	0.889	37.051	38.829
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	61.820	67.782
	G (kJ.mol-1 // kcal.mol-1)				-14811 // -3539.9

Timing

Factor
Cpu	5239.80
System	517.24
Elapsed	6010.26

Report data

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