/PBE/Mo Mo36O128-34H

ATOM INFO

Atomic coordinates [Å] (optimized)

198
/PBE/Mo Mo36O128-34H
O	5.748912	2.712608	4.330912
O	3.559660	1.337591	3.640546
O	2.103480	2.408221	5.812989
O	4.355189	0.768842	6.275529
O	3.771822	4.103637	4.004553
O	2.840922	6.691999	5.002477
O	2.109153	4.960107	1.714446
O	1.057687	4.713460	4.273082
O	1.805803	7.238266	2.746625
O	4.539439	6.050808	2.830158
O	6.483057	5.344479	4.631505
O	4.898286	3.347057	1.412946
O	2.234836	10.105038	2.692152
O	-0.146146	8.944731	1.701717
O	11.461579	1.232603	2.662898
O	10.358886	-1.225142	1.765046
O	9.011863	5.510360	0.000000
Mo	5.706026	4.489884	3.359075
O	6.416397	7.695234	0.000000
Mo	1.552311	8.677804	1.550610
O	1.717349	7.398104	0.000000
Mo	10.098444	0.458034	1.537675
O	7.391639	3.414602	2.738550
O	4.382070	-1.684633	7.676143
O	6.636166	-2.373651	6.127321
O	9.861351	3.323138	1.618526
O	5.860366	0.844300	2.240540
Mo	5.468496	4.267632	0.000000
O	8.880277	0.593085	0.000000
Mo	5.549634	-0.894801	6.662049
O	4.157490	8.469392	1.609462
H	3.191810	7.559672	4.712288
O	8.464860	2.246410	5.129630
H	5.376665	3.915695	6.361696
H	4.547384	-4.888617	6.359514
O	7.429508	3.651281	0.000000
H	8.456210	6.610145	2.882330
O	4.561332	5.845114	0.000000
O	4.283151	-1.469463	4.772232
Mo	5.528419	7.369934	1.699132
Mo	8.568595	4.477210	1.591381
Mo	7.365028	1.531839	3.997555
Mo	3.753817	2.234728	5.374267
Mo	2.413416	5.477633	3.544952
H	5.729330	1.628113	1.659257
O	4.486104	3.576640	6.589465
O	6.605435	-0.093717	7.784700
H	4.979158	0.826913	2.713402
O	6.565806	5.419425	1.726742
H	2.209465	5.700163	1.066368
O	9.086491	5.851166	2.790203
O	8.620949	0.824612	2.723560
O	6.702424	0.145136	4.863558
O	1.988328	9.820252	0.000000
H	3.210793	10.178481	2.609784
O	11.272319	0.881364	0.000000
H	11.604712	2.195151	2.527781
O	6.678671	8.065027	2.807383
H	5.376665	3.915695	-6.361696
H	3.191810	7.559672	-4.712288
O	6.678671	8.065027	-2.807383
O	6.702424	0.145136	-4.863558
O	8.620949	0.824612	-2.723560
O	9.086491	5.851166	-2.790203
O	6.565806	5.419425	-1.726742
O	6.605435	-0.093717	-7.784700
O	4.486104	3.576640	-6.589465
O	4.283151	-1.469463	-4.772232
O	8.464860	2.246410	-5.129630
O	4.157490	8.469392	-1.609462
O	5.860366	0.844300	-2.240540
O	9.861351	3.323138	-1.618526
O	6.636166	-2.373651	-6.127321
O	4.382070	-1.684633	-7.676143
O	7.391639	3.414602	-2.738550
O	10.358886	-1.225142	-1.765046
O	11.461579	1.232603	-2.662898
O	-0.146146	8.944731	-1.701717
O	2.234836	10.105038	-2.692152
O	4.898286	3.347057	-1.412946
O	6.483057	5.344479	-4.631505
O	4.539439	6.050808	-2.830158
O	1.805803	7.238266	-2.746625
O	1.057687	4.713460	-4.273082
O	2.109153	4.960107	-1.714446
O	2.840922	6.691999	-5.002477
O	3.771822	4.103637	-4.004553
O	4.355189	0.768842	-6.275529
O	2.103480	2.408221	-5.812989
O	3.559660	1.337591	-3.640546
O	5.748912	2.712608	-4.330912
Mo	2.413416	5.477633	-3.544952
Mo	3.753817	2.234728	-5.374267
Mo	7.365028	1.531839	-3.997555
Mo	8.568595	4.477210	-1.591381
Mo	5.528419	7.369934	-1.699132
Mo	5.549634	-0.894801	-6.662049
Mo	10.098444	0.458034	-1.537675
Mo	1.552311	8.677804	-1.550610
Mo	5.706026	4.489884	-3.359075
H	11.604712	2.195151	-2.527781
H	3.210793	10.178481	-2.609784
H	2.209465	5.700163	-1.066368
H	4.979158	0.826913	-2.713402
H	5.729330	1.628113	-1.659257
H	8.456210	6.610145	-2.882330
H	4.547384	-4.888617	-6.359514
O	4.406607	-4.150583	-4.274284
O	6.850910	-3.343312	-3.527326
O	8.184872	-4.726549	-5.536794
O	5.947594	-5.996503	-3.998518
O	6.155414	-8.724374	-5.006660
O	7.292578	-7.244165	-1.706574
O	8.414590	-7.324255	-4.256968
O	6.993972	-9.524091	-2.740794
O	4.661795	-7.700677	-2.842759
O	2.981583	-6.484122	-4.637629
O	5.020347	-5.005911	-1.408482
O	5.853030	-12.182661	-2.690442
O	8.453636	-11.669066	-1.697303
O	-0.601245	-0.989623	-2.569083
O	1.280218	1.063812	-1.943223
O	2.596773	-4.408380	-2.735971
O	0.201762	-3.701393	-1.671110
O	4.786791	-2.334809	-2.157777
O	4.386748	-10.124855	-1.620935
O	1.954367	-2.911522	-5.098499
O	5.506718	-4.905504	-6.547393
O	2.871751	-6.563428	-1.732569
O	0.330463	-6.341708	-2.795742
O	2.176495	-1.559215	-2.665913
O	2.051437	-9.075616	-2.812508
O	2.051437	-9.075616	2.812508
O	-0.246249	-0.625865	0.000000
O	6.157192	-11.965704	0.000000
O	2.176495	-1.559215	2.665913
O	0.330463	-6.341708	2.795742
O	2.871751	-6.563428	1.732569
O	5.506718	-4.905504	6.547393
O	4.686797	-7.498951	0.000000
O	2.485580	-4.625826	0.000000
O	1.954367	-2.911522	5.098499
O	4.386748	-10.124855	1.620935
O	2.120239	-0.983538	0.000000
O	4.786791	-2.334809	2.157777
O	0.201762	-3.701393	1.671110
O	2.596773	-4.408380	2.735971
O	7.043304	-9.695437	0.000000
O	2.414955	-8.794772	0.000000
O	0.466357	-5.990332	0.000000
O	1.280218	1.063812	1.943223
O	-0.601245	-0.989623	2.569083
O	8.453636	-11.669066	1.697303
O	5.853030	-12.182661	2.690442
O	5.020347	-5.005911	1.408482
O	2.981583	-6.484122	4.637629
O	4.661795	-7.700677	2.842759
O	6.993972	-9.524091	2.740794
O	8.414590	-7.324255	4.256968
O	7.292578	-7.244165	1.706574
O	6.155414	-8.724374	5.006660
O	5.947594	-5.996503	3.998518
O	8.184872	-4.726549	5.536794
O	6.850910	-3.343312	3.527326
O	4.406607	-4.150583	4.274284
Mo	3.957786	-5.886915	-3.357904
Mo	6.879279	-10.975438	-1.549367
Mo	0.989143	-0.599415	-1.551840
Mo	3.347582	-8.707172	-1.706711
Mo	1.171586	-5.129710	-1.601594
Mo	3.212550	-2.604865	-3.946711
Mo	6.641223	-4.055135	-5.142336
Mo	6.887655	-7.663600	-3.546301
Mo	6.887655	-7.663600	3.546301
Mo	6.641223	-4.055135	5.142336
Mo	3.212550	-2.604865	3.946711
Mo	1.171586	-5.129710	1.601594
Mo	3.347582	-8.707172	1.706711
Mo	4.218587	-5.741730	0.000000
Mo	0.989143	-0.599415	1.551840
Mo	6.879279	-10.975438	1.549367
Mo	3.957786	-5.886915	3.357904
H	0.758890	-7.232336	-2.874067
H	4.680691	-3.114679	-1.567962
H	5.636714	-2.592809	-2.638599
H	7.001314	-7.937763	-1.065007
H	4.892624	-11.992633	-2.609880
H	-1.104550	-1.776369	-2.263847
H	5.555870	-9.440657	-4.711050
H	-1.104550	-1.776369	2.263847
H	4.892624	-11.992633	2.609880
H	7.001314	-7.937763	1.065007
H	5.636714	-2.592809	2.638599
H	4.680691	-3.114679	1.567962
H	0.758890	-7.232336	2.874067
H	5.555870	-9.440657	4.711050
H	2.704988	1.445323	3.152924
H	2.704988	1.445323	-3.152924

Title:	/PBE/Mo Mo36O128-34H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94742
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H34Mo36O128
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

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

Type	Value	Units
Electrostatic Energy	-1055.4480	eV
Kinetic Energy	-534.8225	eV
Coulomb (Steric+OrbInt) Energy	1198.2077	eV
XC Energy	-1009.7707	eV
Solvation	-30.3502	eV
Total Bonding Energy	-1432.1836	eV

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	51.720	47.639	887.897	987.256
	Internal Energy (kcal.mol-1):	0.889	0.889	622.530	624.307
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	803.016	808.978
	G (kJ.mol-1 // kcal.mol-1)				-136801.7 // -32696.4

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry