/Ta Ta04O12-1H-iso-0

Title:	/Ta Ta04O12-1H-iso-0
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/115999
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO12Ta4
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)

17
/Ta Ta04O12-1H-iso-0
Ta	-2.025169	0.021050	1.156653
Ta	0.444758	2.672763	0.029283
Ta	0.436809	-2.662185	0.066342
Ta	2.597098	-0.018196	-1.557991
O	-1.044951	1.593571	0.751443
O	-1.086388	-1.545368	0.645693
O	1.851862	1.591402	-0.751410
O	1.869024	-1.626821	-0.732865
O	-2.301239	-0.030885	2.902251
O	-0.206049	3.802772	-1.210763
O	-0.160564	-3.874749	-1.121405
O	2.237319	-0.030445	-3.325639
O	-3.731303	0.071881	0.249548
O	1.149785	3.665924	1.355389
O	1.094529	-3.560335	1.481256
O	4.390271	-0.007764	-1.354784
H	-4.558130	0.063538	0.769298

MOLECULAR INFO

Charge:	-3
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	0.60
System	0.02
Elapsed	0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	2.69
System	0.04
Elapsed	2.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu	0.80
System	0.02
Elapsed	0.87

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-100.4362	eV
Kinetic Energy	134.3873	eV
Coulomb (Steric+OrbInt) Energy	-37.8543	eV
XC Energy	-134.6382	eV
Solvation	-14.9813	eV
Total Bonding Energy	-153.5227	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017887
Orthogonalized Fragments:	0.00011166796361
SCF:	0.00013361310047

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
-19.58041952	0.07020353	6.37310517	20.59160573

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
28.99698380	-0.36140789	33.67329722	-53.88745384	1.42608645	24.89047004

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.194842	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.323	36.897	63.993	147.213
	Internal Energy (kcal.mol-1):	0.889	0.889	37.443	39.221
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	56.005	61.966
	G (kJ.mol-1 // kcal.mol-1)				-14829.7 // -3544.4

QTAIM

Geometry in the CP search

Atom	x	y	z
Ta	-2.025169	0.021050	1.156653
Ta	0.444758	2.672762	0.029283
Ta	0.436809	-2.662185	0.066342
Ta	2.597098	-0.018196	-1.557991
O	-1.044951	1.593571	0.751443
O	-1.086388	-1.545368	0.645693
O	1.851861	1.591401	-0.751410
O	1.869024	-1.626821	-0.732865
O	-2.301239	-0.030885	2.902251
O	-0.206049	3.802772	-1.210763
O	-0.160564	-3.874749	-1.121405
O	2.237319	-0.030445	-3.325639
O	-3.731303	0.071881	0.249548
O	1.149785	3.665923	1.355389
O	1.094529	-3.560335	1.481256
O	4.390271	-0.007764	-1.354784
H	-4.558130	0.063538	0.769298

Total CPs

Type CP	Number
3,-3	17
3,-1	17

CP type: (3,-3) Atom

CP #	x	y	z	rho
1	-2.025169	0.021050	1.156653	0.3882648E+07
2	0.444758	2.672762	0.029283	0.3882648E+07
3	0.436809	-2.662185	0.066342	0.3882648E+07
4	2.597098	-0.018196	-1.557991	0.3882648E+07
5	-1.044951	1.593571	0.751443	0.3187469E+03
6	-1.086388	-1.545368	0.645693	0.3187461E+03
7	1.851861	1.591401	-0.751410	0.3187305E+03
8	1.869024	-1.626821	-0.732865	0.3187332E+03
9	-2.301239	-0.030885	2.902251	0.3192036E+03
10	-0.206049	3.802772	-1.210763	0.3191086E+03
11	-0.160564	-3.874749	-1.121405	0.3191088E+03
12	2.237319	-0.030445	-3.325639	0.3190949E+03
13	-3.731303	0.071881	0.249548	0.3186356E+03
14	1.149785	3.665923	1.355389	0.3191046E+03
15	1.094529	-3.560335	1.481256	0.3191048E+03
16	4.390271	-0.007764	-1.354784	0.3190941E+03
17	-4.558130	0.063538	0.769298	0.4636982E+00

CP type: (3,-1) Bonds

CP #	x	y	z	rho	Laplacian	Diamond	Metallicity	Ellipticity	Gb	Vb	Hb
18	-0.342399	2.096072	0.410772	0.1231525E+00	0.5516045E+00	0.9065179E+00	0.3808236E+01	0.1446291E-01	0.1794608E+00	-0.2210204E+00	-0.4155963E-01
19	0.790478	-3.147849	0.826365	0.2074863E+00	0.7617810E+00	0.2266085E+01	0.6578074E+01	0.1413491E-01	0.3357573E+00	-0.4810694E+00	-0.1453121E+00
20	1.193929	-2.107938	-0.361570	0.1367706E+00	0.5975783E+00	0.1099981E+01	0.4186712E+01	0.5152752E-02	0.2038417E+00	-0.2582889E+00	-0.5444716E-01
21	3.561869	-0.012599	-1.451313	0.2050845E+00	0.7549292E+00	0.2212020E+01	0.6510208E+01	0.1383369E-01	0.3306026E+00	-0.4724730E+00	-0.1418703E+00
22	-2.944401	0.047229	0.702837	0.1443599E+00	0.5808946E+00	0.1158566E+01	0.4712593E+01	0.9908116E-01	0.2108791E+00	-0.2765346E+00	-0.6565545E-01
23	-1.498555	0.857228	0.939005	0.1533013E+00	0.6572798E+00	0.1379234E+01	0.4603691E+01	0.1260196E-01	0.2356263E+00	-0.3069327E+00	-0.7130638E-01
24	0.116547	-3.316781	-0.571359	0.2079185E+00	0.7637731E+00	0.2278887E+01	0.6583710E+01	0.1422402E-01	0.3368147E+00	-0.4826861E+00	-0.1458714E+00
25	-0.367629	-2.066217	0.374277	0.1233285E+00	0.5526812E+00	0.9102822E+00	0.3809877E+01	0.1389201E-01	0.1798488E+00	-0.2215274E+00	-0.4167853E-01
26	0.823806	3.209448	0.741352	0.2073744E+00	0.7611487E+00	0.2262248E+01	0.6577621E+01	0.1440563E-01	0.3354643E+00	-0.4806414E+00	-0.1451771E+00
27	-1.519679	-0.812251	0.885412	0.1534807E+00	0.6581142E+00	0.1383924E+01	0.4606822E+01	0.1155117E-01	0.2360113E+00	-0.3074941E+00	-0.7148278E-01
28	0.095771	3.283014	-0.636761	0.2078898E+00	0.7636728E+00	0.2278817E+01	0.6583059E+01	0.1401345E-01	0.3367498E+00	-0.4825813E+00	-0.1458316E+00
29	1.188791	2.094437	-0.388739	0.1369539E+00	0.5993544E+00	0.1105633E+01	0.4183632E+01	0.5530604E-02	0.2043707E+00	-0.2589028E+00	-0.5453207E-01
30	2.205419	-0.871367	-1.120681	0.1329697E+00	0.5863679E+00	0.1044341E+01	0.4070967E+01	0.8805711E-02	0.1971898E+00	-0.2477877E+00	-0.5059787E-01
31	-2.173303	-0.006985	2.098796	0.2259121E+00	0.8158250E+00	0.2700648E+01	0.7078079E+01	0.2204879E-02	0.3765739E+00	-0.5491916E+00	-0.1726177E+00
32	2.406024	-0.024782	-2.509348	0.2054857E+00	0.7579933E+00	0.2229588E+01	0.6505046E+01	0.1273101E-01	0.3317814E+00	-0.4740645E+00	-0.1422831E+00
33	2.196581	0.835756	-1.130863	0.1330661E+00	0.5874186E+00	0.1047944E+01	0.4068598E+01	0.8805021E-02	0.1974852E+00	-0.2481157E+00	-0.5063053E-01
34	-4.370026	0.065357	0.653808	0.3350171E+00	-0.1738631E+01	0.6404948E+01	-0.6404974E+01	0.5687133E-03	0.1742234E+00	-0.7831045E+00	-0.6088811E+00

Bond paths

#BP	#CP	Atom	Atom	Distance	BP Length	BP Steps
1	23	1	5	1.896798	1.896835	23
2	27	1	6	1.896327	1.896371	23
3	31	1	9	1.768057	1.768066	23
4	22	1	13	1.932955	1.934379	23
5	18	2	5	1.976209	1.976270	23
6	29	2	7	1.938753	1.938814	23
7	28	2	10	1.799496	1.799552	22
8	26	2	14	1.800553	1.800606	23
9	25	3	6	1.975615	1.975674	23
10	20	3	8	1.939575	1.939645	23
11	24	3	11	1.799419	1.799479	22
12	19	3	15	1.800347	1.800403	23
13	33	4	7	1.948526	1.948575	23
14	30	4	8	1.948999	1.949053	23
15	32	4	12	1.803932	1.803979	22
16	21	4	16	1.804681	1.804733	23
17	34	13	17	0.976654	0.976787	17

Timing

Factor
Cpu	7560.13
System	765.25
Elapsed	8416.17

Report data

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