/Phosphomolybdates P01Mo09O34-3H

Title:	/Phosphomolybdates P01Mo09O34-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69129
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Mo9O34P
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)

47
/Phosphomolybdates P01Mo09O34-3H
Mo	0.614483	-3.073095	-1.888516
O	-0.118709	0.092099	-5.303143
Mo	-0.483152	3.131128	1.728838
Mo	2.991341	-0.717034	1.927724
Mo	-0.150401	-0.081437	-3.559518
Mo	2.495347	2.544213	0.018000
Mo	-0.109751	-0.072551	3.599891
O	3.848196	3.642791	0.005269
O	-0.054501	0.140903	5.337442
Mo	0.354648	-3.059248	1.849334
Mo	3.015957	-0.570556	-1.918407
Mo	-0.494720	3.143610	-1.708854
O	0.481665	-0.647406	-1.281945
O	-1.688936	0.007276	0.000880
O	0.299707	1.543657	0.014583
O	0.471258	-0.679863	1.270993
O	-1.349276	-3.064291	1.346048
O	0.068965	1.729154	-2.974390
O	-1.818802	-0.193703	3.232903
O	2.933205	1.354402	-1.381924
O	-2.149257	2.141832	-1.547669
O	3.240659	-0.855932	-0.017482
O	-2.142767	2.146113	1.559442
O	0.952395	-3.317157	-0.000140
O	0.099636	1.757425	2.973204
O	-1.276745	-3.105542	-1.379011
O	2.946529	1.321153	1.303883
O	-1.848750	-0.262226	-3.178479
O	2.025518	-0.167425	-3.421135
O	-0.970200	4.408098	-2.800687
O	1.327567	3.522360	-1.357565
O	0.180277	-2.040066	3.479020
O	2.459674	-2.422941	-2.049646
O	-0.907033	3.978066	0.003202
O	2.446606	-2.459568	2.056395
P	-0.151935	0.014252	-0.000371
O	0.617581	-4.655429	2.517453
O	2.055606	-0.105292	3.390562
O	0.168698	-2.094907	-3.450725
O	1.343984	3.543186	1.336611
O	0.831624	-4.675005	-2.532571
O	4.650843	-0.663790	-2.511267
O	-0.955306	4.409768	2.805019
O	4.643938	-0.760634	2.493026
H	-2.057096	1.267462	1.062520
H	-2.062305	1.262580	-1.052446
H	-1.406534	-3.002490	-0.391991

MOLECULAR INFO

Charge:	-6
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	-276.6782	eV
Kinetic Energy	350.8994	eV
Coulomb (Steric+OrbInt) Energy	-106.6219	eV
XC Energy	-311.7572	eV
Solvation	-44.8190	eV
Total Bonding Energy	-388.9769	eV

Fit Test

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


Sum-of-Fragments:	0.00000000074820
Orthogonalized Fragments:	0.00040180056213
SCF:	0.00017091123638

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
61.20477800	17.12225934	-3.29353802	-20.26287291	2.23410572	-40.94190509

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.981083	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.708	39.796	193.530	281.033
	Internal Energy (kcal.mol-1):	0.889	0.889	123.102	124.880
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	186.048	192.010
	G (kJ.mol-1 // kcal.mol-1)				-37356.2 // -8928.3

Timing

Factor
Cpu	31880.63
System	432.88
Elapsed	32937.10

Report data

This HTML file

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