/PBE/Mo Mo18O65-16H

Title:	/PBE/Mo Mo18O65-16H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94747
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H16Mo18O65
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

99
/PBE/Mo Mo18O65-16H
O	-7.473400	3.946700	2.783700
O	-4.491400	8.590300	1.532400
H	-2.649900	8.537100	-4.930400
H	-2.701300	3.249500	6.186600
O	-3.260200	-0.999600	2.691800
O	-6.516800	7.041600	2.780400
O	-6.393600	6.803200	-2.826100
O	-5.372000	-1.507100	-0.133200
O	-3.524400	10.876500	-0.098900
O	-2.863300	-1.174100	-2.807300
O	-7.223400	3.746000	-2.811200
O	-4.863200	4.715800	-1.696000
O	-2.212600	3.811100	-6.385600
O	-3.493200	6.131200	0.097200
O	0.073800	7.089300	4.235700
O	-1.863000	8.712100	2.588600
O	-4.789700	2.778600	0.107800
O	-4.101000	0.607200	-4.586700
O	-4.475400	8.479300	-1.614500
O	-3.013800	-1.921100	-0.006600
O	-2.034900	1.127500	-1.836800
O	-3.664800	6.392500	2.928000
O	-6.773100	1.204200	-1.601700
O	-2.874500	2.842500	4.262600
O	0.070500	2.167900	-6.351500
O	-4.546300	2.499900	-2.569900
O	-4.668900	0.431100	4.343100
O	-1.919300	9.058800	-0.225300
O	-4.903300	4.727200	4.735600
O	-0.267900	2.731700	3.475000
O	-6.057200	6.724800	-0.006900
O	-7.077500	3.558800	-0.008500
O	-4.200200	-3.651100	-1.976400
O	0.677500	4.451000	5.452600
H	-3.046800	3.445700	-6.030500
O	-5.619000	-1.254000	-2.609900
O	-1.548200	11.436100	-2.020300
O	-4.175800	10.841300	-2.860700
O	-1.283400	0.266600	-4.726200
O	-2.371400	3.831400	-1.230100
O	-4.614300	4.513200	-4.577500
O	-3.453100	6.275400	-2.782900
O	-1.976300	5.123500	4.153100
O	-2.029300	8.845900	-2.893500
O	-1.819600	3.444400	6.569900
O	-2.494200	7.833900	4.975500
O	-1.048500	6.420500	1.763100
O	-5.029600	4.801700	1.791000
O	0.184300	6.850600	-3.948400
O	-1.054700	7.000100	-1.500600
O	-2.317400	7.617800	-5.008800
O	-1.768800	5.077700	-3.858400
O	0.346700	4.978200	-5.693900
O	0.094900	3.013000	-3.698700
O	-2.518700	2.753100	-3.966300
O	-2.490500	3.967600	1.577000
O	-3.679600	10.972200	2.573000
Mo	-3.827700	4.385400	3.435400
H	-2.188600	2.065200	-1.576500
Mo	-2.383100	10.038700	1.436200
Mo	-4.325700	-1.914800	1.527100
Mo	-5.130400	6.951600	1.722300
Mo	-6.292900	2.952700	1.652800
Mo	-3.091300	0.919200	3.742900
Mo	-0.434700	3.141400	5.186100
O	1.818200	-0.415300	7.555500
O	-4.781700	2.664400	2.803500
O	-1.894000	0.409500	4.909000
Mo	-1.504200	6.873700	3.585700
Mo	-1.580600	6.973500	-3.312000
O	-6.898800	1.328800	1.765500
Mo	-0.608300	3.570000	-5.200800
O	0.446400	1.720800	6.068400
O	-1.011300	-0.620800	7.639100
Mo	-2.621100	0.611000	-3.645200
O	-1.096700	11.186400	1.556100
O	-6.008900	-1.382300	2.353100
Mo	-6.103500	2.804000	-1.576200
Mo	-5.094100	6.818100	-1.661900
Mo	-3.443400	4.286500	0.125100
Mo	-4.109500	-1.960100	-1.591000
Mo	-2.741500	10.227300	-1.691900
Mo	-3.552800	4.220700	-3.250500
H	-7.242500	4.906000	2.857800
H	0.355900	6.156000	-4.692700
H	-1.552800	1.886800	2.206600
H	-1.799100	6.520500	1.126300
O	0.460500	-1.378200	5.261200
H	0.068500	1.317000	-5.849900
H	-6.994800	4.706100	-2.896200
H	-4.558600	10.546300	2.473400
H	-6.297900	-0.461700	2.134100
O	-2.274000	1.244600	1.972600
H	-3.403700	8.054100	4.685500
H	-6.084900	-0.510700	-2.154100
H	-4.931900	10.215700	-2.812700
Mo	0.350400	-0.203200	6.584400
O	-4.319900	-3.600000	1.957000
H	-1.382700	7.770200	-0.897200

MOLECULAR INFO

Charge:

-6

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	-518.7561	eV
Kinetic Energy	-243.9749	eV
Coulomb (Steric+OrbInt) Energy	594.8104	eV
XC Energy	-526.7608	eV
Solvation	-35.6122	eV
Total Bonding Energy	-730.2937	eV

Fit Test

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


Sum-of-Fragments:	0.00000000071753
Orthogonalized Fragments:	0.00060262719427
SCF:	0.00031547306945

MOs / SFO gross populations

AllHomo/Lumo range:

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
65.15104983	-79.50057907	-31.34069097	107.45808614

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
255.65058329	160.11369551	-18.70950160	-237.54321729	15.60843243	-18.10736600

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	10.041157	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.670	43.974	441.412	535.056
	Internal Energy (kcal.mol-1):	0.889	0.889	302.902	304.679
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	395.793	401.755
	G (kJ.mol-1 // kcal.mol-1)				-69852.8 // -16695.2

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry