/SiMo Si00Mo01O04-0H-iso-0

Title:	/SiMo Si00Mo01O04-0H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114623
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	MoO4
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	T(D)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

5
/SiMo Si00Mo01O04-0H-iso-0
Mo	0.000000	0.000000	0.000000
O	-1.041100	1.041100	1.041100
O	1.041100	-1.041100	1.041100
O	-1.041100	-1.041100	-1.041100
O	1.041100	1.041100	-1.041100

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.75
System	0.03
Elapsed	0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.47
System	0.01
Elapsed	0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-22.9765	eV
Kinetic Energy	44.4673	eV
Coulomb (Steric+OrbInt) Energy	-18.6661	eV
XC Energy	-40.9369	eV
Solvation	-9.3909	eV
Total Bonding Energy	-47.5030	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008416
Orthogonalized Fragments:	0.00002417871999
SCF:	0.00001983594907

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
0.00000000	0.00000000	0.00000000	0.00000000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.287204	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.154	21.361	8.251	70.766
	Internal Energy (kcal.mol-1):	0.889	0.889	8.186	9.963
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	11.098	17.060
	G (kJ.mol-1 // kcal.mol-1)				-4627.5 // -1106

QTAIM

Geometry in the CP search

Atom	x	y	z
Mo	0.000000	0.000000	0.000000
O	-1.041144	1.041144	1.041144
O	1.041144	-1.041144	1.041144
O	-1.041144	-1.041144	-1.041144
O	1.041144	1.041144	-1.041144

Total CPs

Type CP	Number
3,-3	5
3,-1	4

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	0.000000	0.000000	0.000000	0.1240656E+06
2	-1.041144	1.041144	1.041144	0.3191590E+03
3	1.041144	-1.041144	1.041144	0.3191590E+03
4	-1.041144	-1.041144	-1.041144	0.3191591E+03
5	1.041144	1.041144	-1.041144	0.3191590E+03

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
6	0.554253	-0.554253	0.554253	0.1923726E+00	0.7026176E+00	0.1899452E+01	0.6287331E+01	0.2082778E-12	0.3011692E+00	-0.4266839E+00	-0.1255148E+00
7	0.554253	0.554253	-0.554253	0.1923726E+00	0.7026176E+00	0.1899452E+01	0.6287331E+01	0.2113865E-12	0.3011692E+00	-0.4266839E+00	-0.1255148E+00
8	-0.554253	0.554253	0.554253	0.1923726E+00	0.7026176E+00	0.1899452E+01	0.6287331E+01	0.4440892E-15	0.3011692E+00	-0.4266839E+00	-0.1255148E+00
9	-0.554253	-0.554253	-0.554253	0.1923726E+00	0.7026176E+00	0.1899452E+01	0.6287331E+01	0.6661338E-15	0.3011692E+00	-0.4266839E+00	-0.1255148E+00

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	8	1	2	1.803314	1.803314	21
2	6	1	3	1.803314	1.803314	21
3	9	1	4	1.803314	1.803314	21
4	7	1	5	1.803314	1.803314	21

Timing

Factor
Cpu	31.59
System	5.73
Elapsed	39.28

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