Ta9O27

Title:	Ta9O27_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30215
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O27Ta9
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)

38
Ta9O27_2H
O	5.167236	7.355642	10.837088
O	3.782344	4.928889	5.994825
Ta	4.619193	6.826238	6.060847
O	8.446855	4.587502	8.060037
O	6.349481	5.911336	6.389502
O	5.297202	8.400285	7.049301
O	4.685538	7.322506	4.337207
Ta	3.707730	4.105012	7.705998
O	6.257908	4.821790	10.149350
O	2.762467	7.353454	6.664266
O	3.626830	3.793847	9.833706
O	1.898938	5.082274	8.204800
O	5.511011	2.430045	11.907708
Ta	5.466013	8.309072	9.017090
Ta	2.292281	7.150944	8.536563
O	7.039988	7.119628	8.800430
O	6.157457	9.900242	9.477125
Ta	4.542427	5.573172	10.631381
O	2.530708	6.191859	10.424297
O	4.674374	0.959437	8.999607
Ta	1.377089	4.419832	10.158572
Ta	2.734721	1.393981	9.294847
O	2.941618	2.399797	7.473943
O	-0.308747	5.017974	10.337288
O	1.141866	2.601182	9.494703
O	2.933058	1.340016	11.251251
O	1.984762	-0.180317	8.900128
Ta	6.778800	5.241942	8.209228
O	0.655661	7.876227	8.642713
O	4.458325	6.020832	8.481352
O	5.581039	3.632629	7.775349
O	3.464970	8.582456	9.120665
Ta	3.588704	2.890294	12.271402
O	4.331847	4.843430	12.355042
O	1.841775	3.832969	11.959013
O	3.444725	2.360625	13.973207
H	5.194852	1.763588	8.775034
H	5.890692	2.996646	11.198006

MOLECULAR INFO

Charge:	-7
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	-262.9628	eV
Kinetic Energy	300.7300	eV
Coulomb (Steric+OrbInt) Energy	-8.9729	eV
XC Energy	-316.5430	eV
Solvation	-63.3805	eV
Total Bonding Energy	-351.1292	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040599
Orthogonalized Fragments:	0.00030998263306
SCF:	0.00022955942029

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
1011.79421175	-789.95018169	-1287.71573984	527.79760466	-1636.89079210	-1539.59181641

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.933621	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	48.739	40.065	161.846	250.651
	Internal Energy (kcal.mol-1):	0.889	0.889	93.872	95.650
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	156.251	162.213
	G (kJ.mol-1 // kcal.mol-1)				-33788.8 // -8075.7

Timing

Factor
Cpu	20879.68
System	1113.17
Elapsed	22672.21

Report data

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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