/Ta Ta05O16-0H-iso-0

21
/Ta Ta05O16-0H-iso-0
Ta	2.538251	0.191799	0.000000
Ta	-2.469947	-0.036710	0.000000
Ta	-0.070512	0.878913	-2.130222
Ta	-0.070512	0.878913	2.130222
Ta	0.090970	-1.982064	0.000000
O	-0.150742	0.357522	0.000000
O	4.351240	0.354164	0.000000
O	-4.299158	-0.019839	0.000000
O	1.975922	0.912042	-1.675559
O	-2.098886	0.672463	1.761276
O	2.186068	-1.660162	0.000000
O	-2.017673	-1.871443	0.000000
O	-0.153936	2.715470	-2.051715
O	-0.153936	2.715470	2.051715
O	-0.021269	0.579144	-3.953734
O	-0.021269	0.579144	3.953734
O	0.088959	-1.386849	-1.847870
O	0.088959	-1.386849	1.847870
O	0.170430	-3.823431	0.000000
O	-2.098886	0.672463	-1.761276
O	1.975922	0.912042	1.675559

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	1.21
System	0.04
Elapsed	1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.42
System	0.03
Elapsed	0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-133.2726	eV
Kinetic Energy	173.8018	eV
Coulomb (Steric+OrbInt) Energy	23.9738	eV
XC Energy	-194.3822	eV
Solvation	-74.8723	eV
Total Bonding Energy	-204.7514	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023534
Orthogonalized Fragments:	0.00014472535394
SCF:	0.00013334744194

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
1.52866695	-2.37267674	0.00000000	2.82248429

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.94667845	-0.30304483	-0.00000000	27.33302707	-0.00000000	-28.27970552

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.273180	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	47.026	36.976	96.764	180.765
	Internal Energy (kcal.mol-1):	0.889	0.889	44.421	46.199
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	85.736	91.698
	G (kJ.mol-1 // kcal.mol-1)				-19785.2 // -4728.8

QTAIM

Geometry in the CP search

Atom	x	y	z
Ta	2.538251	0.191799	0.000000
Ta	-2.469947	-0.036710	0.000000
Ta	-0.070512	0.878913	-2.130222
Ta	-0.070512	0.878913	2.130222
Ta	0.090970	-1.982064	0.000000
O	-0.150742	0.357522	0.000000
O	4.351240	0.354164	0.000000
O	-4.299158	-0.019839	0.000000
O	1.975922	0.912042	-1.675559
O	-2.098886	0.672463	1.761276
O	2.186068	-1.660162	0.000000
O	-2.017673	-1.871443	0.000000
O	-0.153936	2.715470	-2.051715
O	-0.153936	2.715470	2.051715
O	-0.021269	0.579144	-3.953733
O	-0.021269	0.579144	3.953733
O	0.088959	-1.386849	-1.847870
O	0.088959	-1.386849	1.847870
O	0.170430	-3.823431	0.000000
O	-2.098886	0.672463	-1.761276
O	1.975922	0.912042	1.675559

Total CPs

Type CP	Number
3,-3	21
3,-1	28
3,+1	8

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	2.538251	0.191799	0.000000	0.3882649E+07
2	-2.469947	-0.036710	0.000000	0.3882648E+07
3	-0.070512	0.878913	-2.130222	0.3882647E+07
4	-0.070512	0.878913	2.130222	0.3882647E+07
5	0.090970	-1.982064	0.000000	0.3882646E+07
6	-0.150742	0.357522	0.000000	0.3188216E+03
7	4.351240	0.354164	0.000000	0.3190432E+03
8	-4.299158	-0.019839	0.000000	0.3190330E+03
9	1.975922	0.912042	-1.675559	0.3188593E+03
10	-2.098886	0.672463	1.761276	0.3188569E+03
11	2.186068	-1.660162	0.000000	0.3189088E+03
12	-2.017673	-1.871443	0.000000	0.3189083E+03
13	-0.153936	2.715470	-2.051715	0.3189970E+03
14	-0.153936	2.715470	2.051715	0.3189970E+03
15	-0.021269	0.579144	-3.953733	0.3189845E+03
16	-0.021269	0.579144	3.953733	0.3189845E+03
17	0.088959	-1.386849	-1.847870	0.3189132E+03
18	0.088959	-1.386849	1.847870	0.3189132E+03
19	0.170430	-3.823431	0.000000	0.3190023E+03
20	-2.098886	0.672463	-1.761276	0.3188569E+03
21	1.975922	0.912042	1.675559	0.3188593E+03

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
22	-2.223231	-1.014176	-0.000000	0.1639873E+00	0.6240488E+00	0.1425780E+01	0.5425147E+01	0.4006542E-01	0.2450730E+00	-0.3341338E+00	-0.8906078E-01
23	-2.263659	0.341904	-0.933501	0.1460776E+00	0.5719212E+00	0.1131087E+01	0.4881833E+01	0.6557650E-01	0.2116545E+00	-0.2803288E+00	-0.6867423E-01
24	-1.013320	-1.907402	-0.000000	0.9211703E-01	0.3778667E+00	0.4356637E+00	0.3426424E+01	0.1350692E-01	0.1169249E+00	-0.1393832E+00	-0.2245825E-01
27	-0.044272	0.715032	-3.105668	0.1823212E+00	0.7132569E+00	0.1821392E+01	0.5663639E+01	0.2757171E-01	0.2871941E+00	-0.3960739E+00	-0.1088798E+00
28	-0.110742	0.617165	-1.014074	0.7697458E-01	0.3148991E+00	0.2884539E+00	0.3048040E+01	0.1535191E-01	0.9247589E-01	-0.1062270E+00	-0.1375112E-01
29	-0.110742	0.617165	1.014074	0.7697458E-01	0.3148991E+00	0.2884539E+00	0.3048040E+01	0.1535191E-01	0.9247589E-01	-0.1062270E+00	-0.1375112E-01
30	-0.044272	0.715032	3.105668	0.1823212E+00	0.7132569E+00	0.1821392E+01	0.5663639E+01	0.2757171E-01	0.2871941E+00	-0.3960739E+00	-0.1088798E+00
31	-0.114804	1.862661	-2.087405	0.1863817E+00	0.7293044E+00	0.1911990E+01	0.5746143E+01	0.4378183E-02	0.2961627E+00	-0.4099993E+00	-0.1138366E+00
32	-0.114804	1.862661	2.087405	0.1863817E+00	0.7293044E+00	0.1911990E+01	0.5746143E+01	0.4378183E-02	0.2961627E+00	-0.4099993E+00	-0.1138366E+00
35	-1.265882	0.152259	0.000000	0.5494203E-01	0.2153939E+00	0.1205069E+00	0.2540315E+01	0.9408395E-02	0.5869767E-01	-0.6354686E-01	-0.4849187E-02
36	-1.133818	0.764647	-1.926451	0.1025665E+00	0.4101608E+00	0.5454468E+00	0.3775738E+01	0.6927072E-02	0.1328876E+00	-0.1632351E+00	-0.3034742E-01
37	-1.133818	0.764647	1.926451	0.1025665E+00	0.4101608E+00	0.5454468E+00	0.3775738E+01	0.6927072E-02	0.1328876E+00	-0.1632351E+00	-0.3034742E-01
38	0.012843	-0.300065	1.975679	0.6261947E-01	0.2453678E+00	0.1710109E+00	0.2773179E+01	0.9877356E-03	0.6924667E-01	-0.7715139E-01	-0.7904721E-02
39	1.001445	0.888787	-1.881279	0.9518363E-01	0.3901909E+00	0.4748674E+00	0.3504341E+01	0.9137396E-02	0.1220052E+00	-0.1464628E+00	-0.2445751E-01
40	1.001445	0.888787	1.881279	0.9518363E-01	0.3901909E+00	0.4748674E+00	0.3504341E+01	0.9137396E-02	0.1220052E+00	-0.1464628E+00	-0.2445751E-01
41	2.344376	-0.795417	0.000000	0.1651892E+00	0.6388558E+00	0.1465246E+01	0.5364298E+01	0.3603798E-01	0.2492682E+00	-0.3388224E+00	-0.8955421E-01
42	-3.449861	-0.026699	0.000000	0.1911875E+00	0.7506313E+00	0.2012979E+01	0.5824865E+01	0.3829195E-02	0.3072854E+00	-0.4269131E+00	-0.1196276E+00
43	-0.036149	-0.772604	0.000000	0.5464654E-01	0.2207510E+00	0.1222546E+00	0.2456489E+01	0.1640118E-01	0.5938653E-01	-0.6358529E-01	-0.4198768E-02
44	0.089745	-1.656715	0.979220	0.1467368E+00	0.5577666E+00	0.1102604E+01	0.5043426E+01	0.2526190E-01	0.2101717E+00	-0.2809018E+00	-0.7073007E-01
45	1.167349	0.251586	-0.000000	0.2625702E-01	0.9285779E-01	0.1734751E-01	0.1721356E+01	0.1536121E+00	0.2213635E-01	-0.2105826E-01	0.1078096E-02
46	0.012843	-0.300065	-1.975679	0.6261947E-01	0.2453678E+00	0.1710109E+00	0.2773179E+01	0.9877356E-03	0.6924667E-01	-0.7715139E-01	-0.7904721E-02
51	0.089745	-1.656715	-0.979220	0.1467368E+00	0.5577666E+00	0.1102604E+01	0.5043426E+01	0.2526190E-01	0.2101717E+00	-0.2809018E+00	-0.7073007E-01
52	3.510515	0.278686	-0.000000	0.1960659E+00	0.7426820E+00	0.2058875E+01	0.6139696E+01	0.1862384E-02	0.3137738E+00	-0.4418770E+00	-0.1281033E+00
53	-2.263659	0.341904	0.933501	0.1460776E+00	0.5719212E+00	0.1131087E+01	0.4881833E+01	0.6557650E-01	0.2116545E+00	-0.2803288E+00	-0.6867423E-01
54	0.132887	-2.966885	0.000000	0.1844430E+00	0.7263328E+00	0.1861681E+01	0.5669974E+01	0.4030059E-02	0.2926508E+00	-0.4037184E+00	-0.1110676E+00
55	1.186195	-1.796901	-0.000000	0.8988816E-01	0.3708241E+00	0.4154128E+00	0.3351836E+01	0.2203183E-01	0.1135932E+00	-0.1344805E+00	-0.2088722E-01
56	2.229788	0.573723	-0.889968	0.1551458E+00	0.6126194E+00	0.1296873E+01	0.5038748E+01	0.5158077E-01	0.2307214E+00	-0.3082879E+00	-0.7756651E-01
57	2.229788	0.573723	0.889968	0.1551458E+00	0.6126194E+00	0.1296873E+01	0.5038748E+01	0.5158077E-01	0.2307214E+00	-0.3082879E+00	-0.7756651E-01

CP type: (3,+1) Cycle

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
25	-0.983544	-0.819862	0.000000	0.2454106E-01	0.6784614E-01	0.5092078E-02	0.2104958E+01	-0.1961021E+01	0.1725824E-01	-0.1755495E-01	-0.2967087E-03
26	1.065858	-0.531282	0.000000	0.1858969E-01	0.4864395E-01	0.2509341E-02	0.1848012E+01	-0.1892292E+01	0.1185293E-01	-0.1154488E-01	0.3080544E-03
33	-1.117825	0.485917	0.876282	0.3030338E-01	0.1025401E+00	0.1544367E-01	0.1979419E+01	-0.5979329E+01	0.2554711E-01	-0.2545917E-01	0.8793204E-04
34	-1.117825	0.485917	-0.876282	0.3030338E-01	0.1025401E+00	0.1544367E-01	0.1979419E+01	-0.5979329E+01	0.2554711E-01	-0.2545917E-01	0.8793204E-04
47	-0.033540	-0.271613	1.146995	0.3028352E-01	0.1081373E+00	0.1366589E-01	0.1874916E+01	-0.2242574E+01	0.2647072E-01	-0.2590713E-01	0.5635929E-03
48	-0.033540	-0.271613	-1.146995	0.3028352E-01	0.1081373E+00	0.1366589E-01	0.1874916E+01	-0.2242574E+01	0.2647072E-01	-0.2590713E-01	0.5635929E-03
49	1.125317	0.473262	-0.545934	0.2214334E-01	0.7158703E-01	0.5966218E-02	0.1680805E+01	-0.2237626E+01	0.1694466E-01	-0.1599257E-01	0.9520928E-03
50	1.125317	0.473262	0.545934	0.2214334E-01	0.7158703E-01	0.5966218E-02	0.1680805E+01	-0.2237626E+01	0.1694466E-01	-0.1599257E-01	0.9520928E-03

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	45	1	6	2.694096	2.694740	29
2	52	1	7	1.820245	1.820251	23
3	56	1	9	1.908524	1.908679	23
4	41	1	11	1.885150	1.885210	23
5	57	1	21	1.908524	1.908679	23
6	35	2	6	2.352473	2.352798	27
7	42	2	8	1.829288	1.829291	23
8	53	2	10	1.934608	1.934779	23
9	22	2	12	1.889656	1.889711	23
10	23	2	20	1.934608	1.934779	23
11	28	3	6	2.194568	2.194870	25
12	39	3	9	2.096594	2.096854	25
13	31	3	13	1.840126	1.840130	23
14	27	3	15	1.848643	1.848663	22
15	46	3	17	2.288849	2.288980	27
16	36	3	20	2.071966	2.072182	25
17	29	4	6	2.194568	2.194870	25
18	37	4	10	2.071966	2.072181	25
19	32	4	14	1.840126	1.840130	22
20	30	4	16	1.848643	1.848663	22
21	38	4	18	2.288849	2.288978	27
22	40	4	21	2.096594	2.096852	25
23	43	5	6	2.352038	2.352065	27
24	55	5	11	2.119684	2.120061	25
25	24	5	12	2.111542	2.111923	25
26	51	5	17	1.941368	1.941534	23
27	44	5	18	1.941368	1.941534	23
28	54	5	19	1.843081	1.843082	22

Timing

Factor
Cpu	1717.54
System	196.48
Elapsed	1992.33

Report data

This HTML file

Title:	/Ta Ta05O16-0H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/116003
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O16Ta5
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

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

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

Dipole moment

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

QTAIM

Geometry in the CP search

Total CPs

CP type: (3,-3) Atom

CP type: (3,-1) Bonds

CP type: (3,+1) Cycle

Bond paths

Timing

Charge:	-7
Multiplicity:	1