MoO3_3H2O_watercluster

Title:	MoO3_3H2O_watercluster
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26284
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
MoO3_3H2O_watercluster
Mo	-0.809500	-0.003300	0.081300
O	-0.899900	0.085800	1.841000
O	0.774200	-0.681700	-0.302700
O	-2.675500	1.540800	-0.113700
O	-0.763100	0.904300	-2.183700
O	-1.991600	-1.220900	-0.411000
O	0.099200	2.186200	0.119600
H	0.019600	2.667300	-0.729700
H	-0.332600	2.766100	0.779400
H	-2.646700	2.165900	-0.866400
H	-3.454500	0.978200	-0.304900
H	0.040200	0.528600	-2.600800
H	-1.495100	0.531900	-2.717100
O	1.370200	-0.255100	-3.205800
H	1.269300	-1.140200	-2.752000
H	1.417000	-0.523400	-4.186200
O	-0.871600	3.719800	-3.136600
H	-0.716900	2.792500	-2.828800
H	-0.570700	4.314000	-2.391300
O	-3.145100	-0.360500	-2.847100
H	-3.459800	-1.237100	-3.197400
H	-2.949300	-0.600300	-1.910100
O	-4.411700	-2.479900	-0.346400
H	-3.539400	-2.013600	-0.243700
H	-4.258100	-3.312700	0.195900
O	-1.207500	-3.916100	-0.440100
H	-1.318800	-4.279400	-1.340300
H	-1.400000	-2.947500	-0.535600
O	2.960200	2.508500	-5.466500
H	3.153100	2.145100	-4.562300
H	2.000500	2.769700	-5.434500
O	-1.059700	-1.403700	-6.107200
H	-1.328800	-0.509500	-5.754900
H	-1.270300	-2.054700	-5.374900
O	-2.757500	1.640900	3.262600
H	-2.141800	2.341700	3.629000
H	-2.156600	1.068300	2.725400
O	-1.520700	3.922000	1.373100
H	-1.484200	4.502900	0.569000
H	-2.304600	3.347700	1.246300
O	-3.307900	3.341600	-1.984400
H	-3.847000	2.779700	-2.643000
H	-2.536500	3.683800	-2.507700
O	-5.193000	3.826700	-0.098700
H	-5.463400	4.757200	0.013500
H	-4.448800	3.848100	-0.763600
O	1.538300	-1.218400	-5.659300
H	0.565200	-1.277400	-5.948900
H	2.030900	-0.621800	-6.307900
O	1.681500	4.953400	0.431900
H	2.000700	4.368200	-0.322800
H	2.323700	5.687500	0.477600
O	-3.456800	-4.615800	1.008200
H	-3.806800	-5.483200	0.728200
H	-2.606700	-4.511600	0.495100
O	0.831600	-2.867800	-2.649300
H	1.500000	-3.267900	-3.293800
H	0.969600	-3.308100	-1.788900
O	-0.634800	5.279400	-0.889300
H	0.245300	5.361900	-0.410300
H	-0.909900	6.197000	-1.081500
O	2.991300	0.436600	-7.162800
H	2.537900	0.731900	-7.975300
H	2.983400	1.246100	-6.556200
O	-1.591200	1.107100	-5.170400
H	-0.960900	1.824200	-5.449000
H	-2.478100	1.471300	-5.349600
O	-6.672800	1.866700	-1.549100
H	-6.219600	1.149600	-1.024900
H	-6.346800	2.679100	-1.085100
O	-4.763100	1.751800	-3.500100
H	-4.273300	0.917700	-3.258300
H	-5.548400	1.762200	-2.873300
O	-5.142000	1.930600	2.008100
H	-5.089300	2.690600	1.375000
H	-4.241600	1.901500	2.450700
O	3.282200	1.498900	-2.877900
H	2.644800	0.711900	-2.908500
H	4.131300	1.157900	-2.539100
O	1.346300	3.625300	2.872400
H	1.460400	4.119400	2.017600
H	2.028200	4.006900	3.457100
O	-1.424300	-3.320100	-4.183300
H	-2.272600	-3.235100	-3.681200
H	-0.691900	-3.148300	-3.532400
O	-3.914900	-2.975500	-2.971100
H	-4.201700	-2.909500	-2.008400
H	-4.684700	-3.326900	-3.456500
O	-1.005500	3.459500	4.315700
H	-0.643900	3.067700	5.133400
H	-0.207100	3.547600	3.720300
O	-5.043100	0.247800	-0.058800
H	-5.070300	-0.728900	0.081600
H	-5.127600	0.703300	0.840500
O	2.374000	-3.584000	-4.691800
H	2.163400	-2.717200	-5.157600
H	3.334300	-3.541200	-4.520200
O	0.260300	3.150400	-5.510400
H	0.087100	3.801900	-6.218600
H	-0.081200	3.580500	-4.674500
O	1.940800	3.528800	-1.784700
H	2.046800	4.192300	-2.493100
H	2.518300	2.762100	-2.082800

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	-281.0982	eV
Kinetic Energy	400.9218	eV
Coulomb (Steric+OrbInt) Energy	-182.8543	eV
XC Energy	-448.0403	eV
Solvation	-3.3577	eV
Total Bonding Energy	-514.4287	eV

Fit Test

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


Sum-of-Fragments:	0.00000000041210
Orthogonalized Fragments:	0.00011426629778
SCF:	0.00033661678363

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
-53.29403859	41.56999317	28.31983618	105.01510291	-48.07404214	-51.72106431

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	22.076186	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.685	38.881	327.616	412.181
	Internal Energy (kcal.mol-1):	0.889	0.889	557.467	559.244
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	275.274	281.236
	G (kJ.mol-1 // kcal.mol-1)				-47806.6 // -11426.1

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