H2MoO4_watercluster

Title:	H2MoO4_watercluster
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26293
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H66MoO36
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]

103
H2MoO4_watercluster
H	-0.044900	-4.345100	-3.043500
O	1.813900	3.142700	-1.242200
H	2.192100	3.677200	-1.968800
H	1.473700	3.825100	-0.587600
O	4.690000	-0.022000	3.726500
H	4.613300	0.922300	4.018700
H	3.884200	-0.464800	4.135900
O	2.505500	-1.267700	4.727600
H	2.050600	-0.696500	5.408800
H	1.912600	-1.166100	3.943700
O	2.123000	-1.511800	0.568600
H	2.018600	-2.457600	0.906600
H	1.648800	-1.513200	-0.339800
O	-2.783600	-0.877200	1.009300
H	-3.381600	-1.595000	0.667000
H	-2.472400	-1.236900	1.896400
O	-2.118100	-1.656800	3.510500
H	-1.796500	-0.746100	3.715100
H	-1.303400	-2.249700	3.549700
O	1.546400	-3.892900	1.623500
H	2.307800	-4.445400	1.887000
H	1.008800	-4.467000	0.978600
O	4.001400	2.534400	0.390100
H	4.110300	1.548700	0.626600
H	3.259700	2.594400	-0.268500
O	-1.436600	-0.467200	-1.297100
H	-1.130400	0.461800	-1.448000
H	-1.816800	-0.524700	-0.374700
O	1.168300	0.337700	6.532600
H	1.735400	1.174700	6.612000
H	1.306400	-0.115700	7.387500
O	-0.857900	4.221900	6.591600
H	-0.277600	4.589400	5.873600
H	-1.483500	3.630900	6.116900
O	-3.270300	3.558300	2.996100
H	-3.471300	2.733200	2.458700
H	-2.410000	3.927400	2.670800
O	-3.070600	2.627000	5.433800
H	-3.689700	3.179200	5.950300
H	-3.093500	3.019600	4.484300
O	0.847600	-1.669300	-1.700400
H	-0.070100	-1.260100	-1.503500
H	1.196600	-1.088800	-2.448000
O	3.086000	3.869500	2.339500
H	3.533900	3.331800	1.547800
H	3.588800	4.701400	2.444800
O	-0.114700	-3.413000	3.760100
H	-0.571500	-4.265900	3.888500
H	0.486300	-3.577100	2.980400
O	0.044800	-5.264800	-0.060100
H	0.271500	-4.919300	-0.993200
H	0.317300	-6.203500	-0.069500
O	1.101300	4.868300	0.707500
H	1.817600	4.592000	1.351300
H	1.341300	5.782100	0.453100
O	1.430200	0.023300	-3.696300
H	0.863000	0.756100	-3.317200
H	2.333500	0.392600	-3.718600
O	-0.189200	1.763100	-2.374600
H	0.483800	2.332300	-1.889500
H	-0.720000	2.388800	-2.904200
O	-4.771000	0.605300	4.476400
H	-5.659600	0.913200	4.739700
H	-4.158100	1.256300	4.913400
O	-4.270100	1.313000	1.866800
H	-3.699500	0.572700	1.522200
H	-4.506400	1.000500	2.786700
O	-1.590700	0.686400	6.899100
H	-1.999900	1.344800	6.289900
H	-0.627700	0.666600	6.660300
O	4.425100	0.017500	1.054100
H	3.656700	-0.567100	0.836800
H	4.492600	-0.012900	2.062700
O	4.360300	2.629200	4.534000
H	3.950300	3.111300	3.769000
H	5.195900	3.104200	4.709300
O	-2.791200	-5.475100	0.094000
H	-3.218400	-4.587500	0.100700
H	-1.819700	-5.297000	0.060500
O	-4.289100	-3.010500	0.104100
H	-5.070800	-3.164000	0.671600
H	-4.673600	-2.864700	-0.782500
O	2.755300	2.471300	6.787500
H	3.413200	2.223600	7.466300
H	3.298300	2.561100	5.956800
O	-2.671600	-1.803200	6.367900
H	-2.613800	-1.849100	5.384800
H	-2.286900	-0.902800	6.558500
O	0.674200	-4.236100	-2.392200
H	0.700300	-3.245200	-2.197500
Mo	0.177300	1.268800	2.703200
O	0.998200	-0.454800	2.517200
O	-0.133100	1.974100	1.150400
O	1.242500	2.441900	3.782800
O	-1.322600	1.028500	3.547300
H	1.836500	3.026200	3.262700
H	1.424900	-0.824700	1.601400
O	-1.003600	5.045500	2.418200
H	-1.443100	5.895800	2.221900
H	-0.320200	4.953500	1.694200
O	0.641800	5.522400	4.607600
H	0.481700	6.462000	4.820800
H	0.049200	5.362500	3.823300

MOLECULAR INFO

Charge:

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	-278.4935	eV
Kinetic Energy	396.5259	eV
Coulomb (Steric+OrbInt) Energy	-182.5005	eV
XC Energy	-445.2444	eV
Solvation	-4.9772	eV
Total Bonding Energy	-514.6897	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040979
Orthogonalized Fragments:	0.00011499738820
SCF:	0.00032971844480

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

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1.81188332	36.91724798	62.59500089	116.70163200	10.18730121	-118.51351532

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	22.035582	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.685	38.978	355.149	439.812
	Internal Energy (kcal.mol-1):	0.889	0.889	558.930	560.707
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	280.496	286.458
	G (kJ.mol-1 // kcal.mol-1)				-47860.2 // -11438.9

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

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry