/Phosphomolybdates P01Mo03O13-0H

Title:	/Phosphomolybdates P01Mo03O13-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69156
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O13P
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
/Phosphomolybdates P01Mo03O13-0H
O	-2.008965	0.156265	-1.306096
O	1.137821	1.654183	-1.311910
Mo	-0.805485	1.681553	-1.044901
Mo	-1.060797	-1.539815	-1.049680
O	0.863920	-1.809618	-1.322137
Mo	1.865392	-0.146176	-1.049952
O	-1.736905	-2.534175	0.195416
O	2.758817	-0.212713	-2.554921
O	3.057425	-0.241348	0.201429
O	-1.186927	2.483168	-2.554976
O	-1.320265	2.767768	0.200429
O	-1.565560	-2.268345	-2.560259
O	-0.000335	-0.003561	0.123211
P	-0.000064	0.002259	2.012459
O	0.648746	-1.350222	2.296276
O	-1.495881	0.119882	2.294996
O	0.849065	1.240895	2.287326

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	-103.7177	eV
Kinetic Energy	129.6590	eV
Coulomb (Steric+OrbInt) Energy	-33.0879	eV
XC Energy	-122.2301	eV
Solvation	-15.5270	eV
Total Bonding Energy	-144.9038	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026865
Orthogonalized Fragments:	0.00017519812482
SCF:	0.00007853424638

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
10.85728344	-0.03741765	0.03366936	11.00501311	-0.02262141	-21.86229655

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.179704	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.704	34.314	74.657	153.675
	Internal Energy (kcal.mol-1):	0.889	0.889	38.321	40.099
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	62.843	68.804
	G (kJ.mol-1 // kcal.mol-1)				-14002.5 // -3346.7

Timing

Factor
Cpu	1317.42
System	266.26
Elapsed	1655.40

Report data

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