/Phosphomolybdates P01Mo09O31-3H

Title:	/Phosphomolybdates P01Mo09O31-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69143
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Mo9O31P
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)

44
/Phosphomolybdates P01Mo09O31-3H
Mo	0.441989	-2.361605	2.859254
O	3.524416	-3.703016	-0.242107
Mo	-0.072393	2.292385	-2.519653
Mo	-0.011613	2.353481	2.832740
Mo	2.303772	-2.540005	-0.039414
Mo	2.348427	2.818330	-0.023693
Mo	-2.370508	2.834869	0.453661
O	3.470430	4.084169	0.214399
O	-3.533702	4.029068	0.078345
Mo	-2.528724	-0.050873	2.337968
Mo	2.831452	-0.018234	2.355348
Mo	2.822291	0.419750	-2.362594
O	0.964697	-0.854278	0.941678
O	-0.896011	-0.903172	-0.855952
O	0.912131	0.950945	-0.844457
O	-0.854329	0.920551	0.980681
O	-3.278583	-1.062311	0.924639
O	2.692393	-1.211359	-1.347772
O	4.095688	0.230848	3.477323
O	3.091715	1.322609	1.124263
O	0.243183	3.483475	4.088533
O	1.331783	1.125504	3.094669
O	-1.077949	0.864188	-3.250063
O	-1.190452	-1.347915	2.736151
O	-1.369190	2.698121	-1.184758
O	-0.286620	3.501902	-3.692509
O	1.127786	3.085048	1.325844
O	0.885427	-3.292889	-1.041507
O	3.380773	-1.514334	1.392674
O	4.009621	0.035901	-3.530040
O	3.563588	1.731386	-1.373766
O	-3.340824	1.571292	1.382551
O	1.753867	-1.367081	3.589011
O	1.551502	1.334365	-3.333649
O	-1.502974	1.391461	3.398563
P	-0.034916	-0.037558	-0.009691
O	-3.687532	-0.254790	3.562469
O	-1.365692	3.575007	1.751747
O	1.353705	-3.340460	1.590514
O	1.370670	3.365340	-1.512576
O	0.066538	-3.521642	4.056879
H	-1.424152	0.995212	-4.161356
H	-4.190897	-1.401836	1.065251
H	1.012808	-4.213189	-1.363907

MOLECULAR INFO

Charge:	0
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	-273.2411	eV
Kinetic Energy	310.1033	eV
Coulomb (Steric+OrbInt) Energy	-126.5778	eV
XC Energy	-248.2528	eV
Solvation	-1.5680	eV
Total Bonding Energy	-339.5364	eV

Fit Test

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


Sum-of-Fragments:	0.00000000071414
Orthogonalized Fragments:	0.00037175282689
SCF:	0.00016128974647

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
0.30307793	-2.27334660	-2.63787659	0.35478160	-2.54018698	-0.65785954

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.653987	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.608	39.609	199.751	286.968
	Internal Energy (kcal.mol-1):	0.889	0.889	116.181	117.958
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	178.355	184.316
	G (kJ.mol-1 // kcal.mol-1)				-32622.2 // -7796.9

Timing

Factor
Cpu	32401.68
System	400.84
Elapsed	33490.86

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

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

Timing