/Molybdenum/Mo18O65_17H Mo18O65

Title:	/Molybdenum/Mo18O65_17H Mo18O65_17H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28785
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H18Mo18O65
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)

101
/Molybdenum/Mo18O65_17H Mo18O65_17H
O	-7.216407	3.913591	2.925092
O	-4.266325	8.513026	1.704173
H	-3.054246	8.734939	-4.948694
H	-2.628614	3.224733	6.291190
O	-4.101124	-0.387391	2.497852
O	-6.193118	6.899118	3.029224
O	-6.562718	6.961863	-2.577059
O	-5.257027	-2.502891	-0.328063
O	-3.408295	10.887377	0.102523
O	-2.625973	-1.027017	-2.627641
O	-7.364276	3.788422	-2.675471
O	-4.925746	4.818206	-1.687352
O	-2.431703	3.895423	-6.596403
O	-3.394878	6.121306	0.111344
O	0.516678	6.743085	3.816327
O	-1.518439	8.524076	2.471531
O	-4.735547	2.779581	0.010215
O	-4.260412	0.377564	-4.223106
O	-4.554152	8.583686	-1.461913
O	-3.231634	-1.260162	0.189541
O	-2.088067	1.282499	-1.826294
O	-3.355342	6.211698	2.908447
O	-6.719954	1.227921	-1.570750
O	-2.619062	2.641799	4.115662
O	0.009966	2.568454	-6.718612
O	-4.637571	2.659347	-2.715363
O	-4.724935	0.819811	4.979462
O	-1.882223	9.051030	-0.280842
O	-4.571311	4.537034	4.710774
O	-0.066175	2.630468	3.296309
O	-5.961387	6.728566	0.204253
O	-7.032282	3.558434	0.082501
O	-2.536486	-3.577503	-1.420376
O	0.829832	4.270903	5.357242
H	-3.183901	3.380608	-6.240837
O	-4.895656	-2.566918	-2.837726
O	-1.627911	11.530123	-1.966600
O	-4.320453	11.007189	-2.603061
O	-1.497106	0.399886	-4.768557
O	-2.392712	3.957732	-1.454607
O	-4.842481	4.701532	-4.607966
O	-3.619410	6.433732	-2.789946
O	-1.620034	4.871157	3.932766
O	-2.200679	9.001054	-2.930233
O	-1.730162	3.587461	6.424277
O	-1.917740	7.594947	4.856989
O	-0.885088	6.248171	1.481658
O	-4.843065	4.696582	1.804293
O	-0.065719	7.125484	-4.226100
O	-1.124758	7.090035	-1.694457
O	-2.672115	7.839067	-5.060539
O	-2.013573	5.283680	-4.056262
O	0.019425	5.373645	-6.014774
O	0.009479	3.340658	-4.051742
O	-2.662530	2.905896	-4.151331
O	-2.352556	3.771656	1.344487
O	-3.297752	10.819190	2.776047
Mo	-3.560136	4.209423	3.362467
H	-1.997003	2.262240	-1.701648
Mo	-2.147603	9.941066	1.467342
Mo	-4.742802	-1.860578	1.352471
Mo	-4.895703	6.872737	1.863496
Mo	-6.174131	2.949852	1.660037
Mo	-3.425199	0.786900	3.822558
Mo	-0.457972	3.194694	4.935624
O	0.427026	0.357479	8.461607
O	-4.539635	2.520785	2.699407
O	-2.159393	-0.075554	4.663850
Mo	-1.128027	6.670077	3.340296
Mo	-1.762323	7.177801	-3.460762
O	-6.796688	1.334669	1.808249
Mo	-0.773444	3.864024	-5.519589
O	0.059947	1.508369	5.826830
O	-2.210006	0.593502	7.585812
Mo	-2.716616	0.987931	-3.672211
O	-0.828143	11.049003	1.515184
O	-6.530631	-1.422787	1.914391
Mo	-6.118461	2.839194	-1.583042
Mo	-5.175913	6.928043	-1.528868
Mo	-3.377715	4.284072	0.003748
Mo	-3.506031	-2.138124	-1.523112
Mo	-2.808176	10.325436	-1.597578
Mo	-3.725872	4.450337	-3.329980
H	-6.965910	4.867182	3.033444
H	-2.081030	1.112592	1.156462
H	-1.125034	1.664078	2.307647
H	-1.685580	6.410876	0.917196
O	-0.485122	-1.613310	6.482593
H	0.678561	2.014106	-6.264553
H	-7.220005	4.765832	-2.714777
H	-4.211969	10.464812	2.723184
H	-6.738981	-0.450211	1.888802
O	-1.724808	0.907379	2.043237
H	-2.787227	8.008288	4.675169
H	-5.720516	-2.788710	-2.355192
H	-5.088236	10.397440	-2.536017
Mo	-0.592500	0.226729	7.058907
O	-4.291185	-3.287176	2.219244
H	-1.408615	7.826195	-1.017603
H	0.074820	6.455584	-5.018253
H	0.295661	-2.070577	6.863173

MOLECULAR INFO

Charge:

-4

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	-527.2275	eV
Kinetic Energy	-243.2973	eV
Coulomb (Steric+OrbInt) Energy	576.9351	eV
XC Energy	-519.6235	eV
Solvation	-16.9268	eV
Total Bonding Energy	-730.1400	eV

Fit Test

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


Sum-of-Fragments:	0.00000000071767
Orthogonalized Fragments:	0.00061588905745
SCF:	0.00032329914680

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
197.84168479	96.37750887	8.12826295	-229.50318967	-25.21131331	31.66150488

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	10.615266	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.672	43.960	442.440	536.071
	Internal Energy (kcal.mol-1):	0.889	0.889	316.670	318.447
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	398.698	404.660
	G (kJ.mol-1 // kcal.mol-1)				-69781.6 // -16678.2

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