Ta24O72

Title:	Ta24O72_9H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30213
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H9O72Ta24
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)

105
Ta24O72_9H
O	3.923988	0.199795	-9.444860
O	4.974072	-1.987177	5.305361
O	-7.907822	-1.027474	0.999651
O	4.841143	3.060898	1.226268
O	0.651218	3.130341	-6.826459
Ta	-3.148623	0.683893	-2.320009
O	2.367209	1.925252	0.818484
O	7.366031	-3.825766	5.360263
O	8.006908	2.027642	6.234176
O	6.347057	2.369215	3.729213
Ta	4.130866	-0.369390	4.753308
Ta	5.547291	1.652082	2.127961
O	2.571280	3.357935	-4.640432
Ta	2.582031	0.357233	2.023966
O	7.188342	1.223859	1.256660
Ta	-3.709876	0.907812	1.255270
Ta	-6.407911	1.810403	2.784510
O	-4.078083	-1.025552	1.924332
O	-7.588854	0.568822	7.267268
Ta	-6.020091	-1.357837	1.097646
O	5.689728	-3.063468	2.915827
O	7.488475	-0.854388	5.597355
Ta	0.895437	0.353145	-3.049940
Ta	5.155255	-1.702623	1.705874
Ta	7.192018	1.021101	4.995840
Ta	-4.358382	-0.702707	4.024805
O	-6.283990	3.535076	2.324337
O	-1.118672	3.352887	-9.258156
H	1.188441	-0.754648	5.379534
O	-10.608568	-0.481970	2.251612
O	8.261251	-2.007960	3.181978
O	-5.069955	-0.023849	5.642774
Ta	-7.140912	0.090716	5.597764
Ta	3.105745	-1.884145	-1.192816
Ta	-8.876308	-0.516075	2.710683
O	-1.727223	1.824883	-6.682097
Ta	6.825436	-2.348434	4.501156
Ta	-0.729400	0.239540	3.996050
Ta	-6.784305	-2.910426	3.981028
Ta	1.735328	2.110604	-5.615476
Ta	-1.260770	0.385275	-5.539454
Ta	8.186686	-0.392074	2.043269
O	3.381741	-1.268134	2.949971
O	-1.328300	-2.573321	-9.252128
O	9.712470	-0.440097	1.106127
O	0.550654	0.320231	-6.677004
O	2.981073	-3.495716	-2.222740
Ta	-0.381397	2.075580	-8.236429
Ta	1.586376	-1.518499	-5.609252
Ta	2.513660	0.258484	-8.338453
Ta	-0.505567	-1.345019	-8.235910
O	3.651119	1.290284	3.349449
H	2.750992	-3.286851	-3.217251
O	-8.848101	0.034346	4.620016
O	-0.686533	1.762608	4.892674
O	-4.755965	-2.519096	4.322047
O	-6.165811	-3.022759	2.027656
O	-8.204424	1.344389	2.270347
O	2.018099	-1.007184	0.497864
O	-3.484984	2.724817	0.604232
O	-4.833147	-0.212028	-2.480745
O	-1.119831	0.384211	-8.969943
O	-6.763203	1.868040	4.670197
O	-5.600172	-1.809717	-0.611163
O	0.037475	1.676052	-4.358675
O	-6.970882	-4.626823	4.463343
H	-5.147489	-0.859845	-1.733946
O	1.553761	1.687127	-1.833225
O	4.474534	0.180054	1.090722
O	-1.760430	0.805435	2.138079
O	5.931319	-0.357668	3.239609
O	-3.015147	0.180863	-0.398671
O	-2.655596	0.478311	-4.210337
O	0.453731	-2.471027	-6.812229
O	1.346147	1.682287	-9.092999
O	-0.052422	-0.955933	-4.393718
O	-1.045666	0.346742	-2.064000
O	6.836262	-1.459052	0.888126
O	-1.845113	-1.008552	-6.674949
O	-7.116265	-1.894383	5.645409
O	-5.656023	0.812980	0.941790
O	1.399207	-1.149677	-1.972435
O	1.246944	-1.089659	-9.084567
O	2.339888	-2.841941	-4.621018
O	8.585891	0.730587	3.605314
O	3.057945	1.601400	-6.919896
O	2.948657	-1.111995	-6.901850
O	2.254855	0.289317	-4.436513
O	2.600764	-0.342321	5.729836
O	-6.339983	-0.535735	3.286397
O	5.290727	0.817381	5.706503
O	-4.329788	1.326053	3.135656
O	-2.457845	-0.598747	4.350057
O	0.809497	0.386702	2.694734
O	4.146960	-2.612913	0.338842
O	-8.552630	-2.390700	3.308637
H	-1.066309	1.087920	1.510666
O	4.284398	-0.868862	-2.014082
O	-3.478123	2.435627	-2.134389
O	0.228167	-1.014583	5.078976
H	-0.978123	0.019403	-1.145444
H	1.151202	-0.790822	0.099143
H	-3.449197	2.798656	-0.397109
H	1.857580	1.732438	-0.881163
H	3.235176	2.437269	0.774184

MOLECULAR INFO

Charge:	-15
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	-713.9625	eV
Kinetic Energy	801.4680	eV
Coulomb (Steric+OrbInt) Energy	0.7701	eV
XC Energy	-832.5539	eV
Solvation	-191.2893	eV
Total Bonding Energy	-935.5676	eV

Fit Test

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


Sum-of-Fragments:	0.00000000108420
Orthogonalized Fragments:	0.00081823527231
SCF:	0.00059933959895

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
-824.85916561	-28.33210044	184.29517123	1373.69580760	138.96194608	-548.83664199

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	8.824978	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	51.665	47.407	476.506	575.578
	Internal Energy (kcal.mol-1):	0.889	0.889	277.555	279.332
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	431.693	437.655
	G (kJ.mol-1 // kcal.mol-1)				-89815.3 // -21466.4

Timing

Factor
Cpu	240161.28
System	2305.48
Elapsed	246495.57

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