/PBE/AsMo As01Mo03O13-0H

Title:	/PBE/AsMo As01Mo03O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94475
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	AsMo3O13
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/AsMo As01Mo03O13-0H
O	-2.015269	0.157536	-1.373455
O	1.139956	1.655193	-1.392337
Mo	-0.803089	1.674623	-1.095140
Mo	-1.053665	-1.531307	-1.099725
O	0.866914	-1.814372	-1.396933
Mo	1.858701	-0.146997	-1.110260
O	-1.703739	-2.493713	0.184848
O	2.796533	-0.217303	-2.589811
O	3.006459	-0.237432	0.183553
O	-1.200738	2.508675	-2.585269
O	-1.297775	2.728928	0.186573
O	-1.584093	-2.291058	-2.588027
O	0.002253	-0.001355	0.041652
As	-0.001903	0.001790	2.160805
O	0.712550	-1.491634	2.446272
O	-1.654521	0.129272	2.436074
O	0.931429	1.369154	2.447889

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	-97.6416	eV
Kinetic Energy	136.9949	eV
Coulomb (Steric+OrbInt) Energy	-46.9862	eV
XC Energy	-117.9140	eV
Solvation	-15.1907	eV
Total Bonding Energy	-140.7376	eV

Fit Test

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


Sum-of-Fragments:	0.00000000027332
Orthogonalized Fragments:	0.00013429672000
SCF:	0.00006099910309

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
-0.00302401	-0.04001377	-5.85281697	5.85295453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
11.31969931	-0.02615850	0.10607447	11.55726904	-0.01414530	-22.87696835

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.096358	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.940	34.687	77.766	157.393
	Internal Energy (kcal.mol-1):	0.889	0.889	36.919	38.697
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	64.916	70.877
	G (kJ.mol-1 // kcal.mol-1)				-13611.1 // -3253.1

Timing

Factor
Cpu	1373.27
System	267.90
Elapsed	1715.98

Report data

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