/Ta Ta04O12-0H-iso-0

Title:	/Ta Ta04O12-0H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115921
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O12Ta4
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)

16
/Ta Ta04O12-0H-iso-0
Ta	-2.244683	-0.007899	0.715643
Ta	0.251504	2.683184	-0.273252
Ta	0.263346	-2.696075	-0.266572
Ta	2.779345	-0.005977	-1.112421
O	-1.304247	1.615064	0.200023
O	-1.292204	-1.622374	0.194116
O	1.850693	1.602493	-0.529108
O	1.868236	-1.621416	-0.518649
O	-2.495922	-0.010542	2.504628
O	-0.112314	3.595298	-1.789044
O	-0.094481	-3.615529	-1.779371
O	2.909164	-0.010967	-2.913023
O	-3.871724	-0.008826	-0.069571
O	0.574055	3.886919	1.035063
O	0.574441	-3.894395	1.049200
O	4.453461	0.007571	-0.431832

MOLECULAR INFO

Charge:	-4
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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	2.68
System	0.04
Elapsed	2.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.79
System	0.02
Elapsed	0.87

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-96.6790	eV
Kinetic Energy	134.9163	eV
Coulomb (Steric+OrbInt) Energy	-29.5405	eV
XC Energy	-137.8579	eV
Solvation	-24.2456	eV
Total Bonding Energy	-153.4068	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017876
Orthogonalized Fragments:	0.00010985101889
SCF:	0.00012996129150

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-4.59626051	0.11270517	5.70222555	7.32486788

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-19.87273443	0.03121680	41.45136752	-36.89046627	0.15697192	56.76320070

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.926695	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.319	36.890	59.333	142.542
	Internal Energy (kcal.mol-1):	0.889	0.889	30.606	32.383
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.920	58.881
	G (kJ.mol-1 // kcal.mol-1)				-14841.3 // -3547.2

QTAIM

Geometry in the CP search

Atom	x	y	z
Ta	-2.244682	-0.007899	0.715643
Ta	0.251504	2.683184	-0.273252
Ta	0.263346	-2.696074	-0.266572
Ta	2.779345	-0.005977	-1.112421
O	-1.304247	1.615064	0.200023
O	-1.292204	-1.622374	0.194116
O	1.850693	1.602493	-0.529108
O	1.868236	-1.621416	-0.518649
O	-2.495922	-0.010542	2.504628
O	-0.112314	3.595297	-1.789044
O	-0.094481	-3.615529	-1.779371
O	2.909164	-0.010967	-2.913023
O	-3.871723	-0.008826	-0.069571
O	0.574055	3.886919	1.035063
O	0.574441	-3.894395	1.049200
O	4.453461	0.007571	-0.431832

Total CPs

Type CP	Number
3,-3	16
3,-1	16

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	-2.244682	-0.007899	0.715643	0.3882648E+07
2	0.251504	2.683184	-0.273252	0.3882648E+07
3	0.263346	-2.696074	-0.266572	0.3882648E+07
4	2.779345	-0.005977	-1.112421	0.3882648E+07
5	-1.304247	1.615064	0.200023	0.3187258E+03
6	-1.292204	-1.622374	0.194116	0.3187249E+03
7	1.850693	1.602493	-0.529108	0.3187323E+03
8	1.868236	-1.621416	-0.518649	0.3187338E+03
9	-2.495922	-0.010542	2.504628	0.3190862E+03
10	-0.112314	3.595297	-1.789044	0.3190879E+03
11	-0.094481	-3.615529	-1.779371	0.3190876E+03
12	2.909164	-0.010967	-2.913023	0.3190904E+03
13	-3.871723	-0.008826	-0.069571	0.3190872E+03
14	0.574055	3.886919	1.035063	0.3190865E+03
15	0.574441	-3.894395	1.049200	0.3190865E+03
16	4.453461	0.007571	-0.431832	0.3190857E+03

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
17	-1.740789	0.852538	0.442348	0.1343387E+00	0.5912697E+00	0.1066272E+01	0.4106731E+01	0.8382010E-02	0.1997194E+00	-0.2516213E+00	-0.5190194E-01
18	0.430256	-3.342367	0.439348	0.2039960E+00	0.7521094E+00	0.2191070E+01	0.6476914E+01	0.1305323E-01	0.3283244E+00	-0.4686214E+00	-0.1402970E+00
19	1.112523	-2.121150	-0.405621	0.1339171E+00	0.5857069E+00	0.1052062E+01	0.4124072E+01	0.5687326E-02	0.1982635E+00	-0.2501003E+00	-0.5183681E-01
20	2.851630	-0.008644	-2.080698	0.2047079E+00	0.7562122E+00	0.2215218E+01	0.6479284E+01	0.1199424E-01	0.3301901E+00	-0.4713271E+00	-0.1411370E+00
21	2.280862	0.847261	-0.806517	0.1341552E+00	0.5878609E+00	0.1057841E+01	0.4121144E+01	0.6578860E-02	0.1989210E+00	-0.2508767E+00	-0.5195574E-01
22	-3.120720	-0.008412	0.295684	0.2040131E+00	0.7519939E+00	0.2190784E+01	0.6478814E+01	0.1318909E-01	0.3283335E+00	-0.4686685E+00	-0.1403350E+00
23	-0.572100	2.111860	-0.019615	0.1343149E+00	0.5907092E+00	0.1065193E+01	0.4109415E+01	0.7149751E-02	0.1995961E+00	-0.2515149E+00	-0.5191879E-01
24	0.424558	3.332364	0.428636	0.2038958E+00	0.7518767E+00	0.2188827E+01	0.6473616E+01	0.1305359E-01	0.3281195E+00	-0.4682699E+00	-0.1401503E+00
25	0.071229	-3.192699	-1.078911	0.2042904E+00	0.7536466E+00	0.2200710E+01	0.6479261E+01	0.1256442E-01	0.3290692E+00	-0.4697267E+00	-0.1406575E+00
26	2.290005	-0.862864	-0.801055	0.1339998E+00	0.5866745E+00	0.1053746E+01	0.4121507E+01	0.6510453E-02	0.1985284E+00	-0.2503881E+00	-0.5185975E-01
27	1.097801	2.105156	-0.414190	0.1341444E+00	0.5872401E+00	0.1057404E+01	0.4124948E+01	0.5803499E-02	0.1988040E+00	-0.2507979E+00	-0.5199395E-01
28	-0.560230	-2.121938	-0.019507	0.1343406E+00	0.5909554E+00	0.1066049E+01	0.4109010E+01	0.6989135E-02	0.1996693E+00	-0.2515997E+00	-0.5193045E-01
29	3.680471	0.001296	-0.748817	0.2036951E+00	0.7508461E+00	0.2181545E+01	0.6471871E+01	0.1356149E-01	0.3276152E+00	-0.4675188E+00	-0.1399036E+00
30	0.056177	3.175871	-1.087214	0.2042951E+00	0.7536835E+00	0.2200863E+01	0.6479190E+01	0.1253543E-01	0.3290830E+00	-0.4697452E+00	-0.1406622E+00
31	-1.734536	-0.863886	0.439379	0.1341928E+00	0.5909954E+00	0.1064252E+01	0.4101202E+01	0.8432514E-02	0.1994905E+00	-0.2512322E+00	-0.5174170E-01
32	-2.382238	-0.009323	1.677385	0.2040823E+00	0.7530621E+00	0.2196608E+01	0.6473285E+01	0.1222932E-01	0.3286264E+00	-0.4689873E+00	-0.1403609E+00

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	17	1	5	1.945325	1.945368	23
2	31	1	6	1.945696	1.945739	23
3	32	1	9	1.806542	1.806590	23
4	22	1	13	1.806606	1.806655	22
5	23	2	5	1.945567	1.945619	23
6	27	2	7	1.946987	1.947069	23
7	30	2	10	1.806085	1.806133	22
8	24	2	14	1.806849	1.806900	23
9	28	3	6	1.945457	1.945510	23
10	19	3	8	1.947846	1.947934	23
11	25	3	11	1.806100	1.806150	22
12	18	3	15	1.806657	1.806709	23
13	21	4	7	1.946746	1.946818	23
14	26	4	8	1.947390	1.947466	23
15	20	4	12	1.805283	1.805330	22
16	29	4	16	1.807221	1.807272	23

Timing

Factor
Cpu	5793.73
System	524.91
Elapsed	6379.62

Report data

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