/M06L/Ta Ta24O72-10H

ATOM INFO

Atomic coordinates [Å]

106
/M06L/Ta Ta24O72-10H
O	4.984500	9.191900	-1.275000
O	5.006300	-4.414100	-1.432900
O	-7.980700	-0.094600	-1.365600
O	2.574900	-4.783000	4.548700
O	0.041800	8.065300	-0.626900
Ta	-2.488200	2.619900	-1.769500
O	0.901800	-3.077000	3.281200
O	8.021500	-4.197100	-1.855700
O	5.752600	-8.699600	1.292100
O	4.180000	-6.576900	2.782800
Ta	3.566700	-4.735800	-0.259700
Ta	3.833800	-4.746700	3.247000
O	0.633900	6.907400	1.983900
Ta	1.958200	-2.657000	1.652400
O	5.513400	-4.457400	4.116200
Ta	-3.681000	-0.500400	0.175900
Ta	-6.404600	-1.026200	1.849800
O	-4.393500	-1.721000	-1.270700
O	-8.528300	-5.284100	2.502100
Ta	-6.220600	-0.720400	-1.774300
O	6.262300	-2.370200	-0.154400
O	6.669900	-6.253200	-0.176300
Ta	0.970000	3.530000	0.166300
Ta	5.163900	-2.176800	1.375100
Ta	5.555200	-6.924900	1.323300
Ta	-4.993200	-3.483700	-0.100300
O	-5.964500	-0.007100	3.250700
O	-0.666700	9.753100	-3.027200
H	1.055300	-4.830200	-1.213800
O	-10.739700	-0.472400	-0.187200
O	7.969300	-4.161700	1.120300
O	-5.860600	-4.569600	1.161600
Ta	-7.871400	-4.040500	1.394400
Ta	3.484200	1.162100	1.741100
Ta	-9.135400	-1.266900	-0.162500
O	-0.825900	6.700100	-2.811000
Ta	6.863900	-4.322300	-0.501000
Ta	-1.280500	-3.712700	0.289700
Ta	-7.652400	-3.742600	-2.016200
Ta	1.123200	6.760100	0.270700
Ta	0.118400	5.086500	-2.585600
Ta	7.166300	-4.352400	2.922900
O	3.379500	-2.635500	0.202400
O	3.054900	6.316400	-6.109000
O	8.539200	-4.238500	4.058000
O	1.766200	6.296300	-1.999500
O	4.706200	2.519000	1.201700
Ta	0.395600	8.373300	-2.609200
Ta	3.395900	4.677900	-1.639800
Ta	3.651600	8.041300	-1.602500
Ta	2.547400	6.384800	-4.392300
O	2.417100	-4.602900	1.553400
H	4.666600	2.831100	0.206500
O	-9.361700	-2.807200	1.078100
O	-1.135600	-4.432300	2.067500
O	-5.677300	-4.306200	-1.659600
O	-6.748800	-2.135100	-2.931900
O	-8.130200	-0.342500	1.330800
O	2.025300	-0.554300	1.705600
O	-2.877700	0.094300	1.895200
O	-3.482200	2.004200	-3.285400
O	1.188300	7.816700	-4.341200
O	-7.072900	-2.640300	2.642300
O	-5.556300	0.545400	-2.890500
O	-0.124200	5.158800	-0.424400
O	-8.160500	-4.769500	-3.393200
H	-4.335900	1.433000	-3.139700
O	0.016900	3.645400	1.899100
O	3.656600	-2.643000	2.820800
O	-1.913100	-1.758900	-0.197200
O	5.096300	-4.355200	1.308300
O	-2.835800	0.887600	-0.792000
O	-1.266900	3.759400	-2.792000
O	3.559400	4.811100	-3.528500
O	2.107100	9.189700	-2.098800
O	1.530000	3.604600	-1.785600
O	-0.655200	2.320400	-0.606800
O	6.522900	-2.401000	2.662000
O	0.952200	5.048200	-4.278300
O	-8.118400	-4.807600	-0.416500
O	-5.497500	0.174100	0.177000
O	1.949300	1.972700	0.760500
O	3.846900	7.576800	-3.531800
O	4.489300	3.291100	-1.206900
O	6.929400	-6.277900	2.587000
O	2.755400	7.782000	0.192800
O	4.455900	6.210900	-1.212400
O	2.355400	4.883000	0.352600
O	2.056900	-4.830100	-1.413500
O	-6.760700	-2.323800	-0.145700
O	3.949200	-6.554200	0.086600
O	-4.541400	-1.969900	1.357000
O	-3.152900	-4.121300	-0.015900
O	0.378500	-2.584700	0.595100
O	4.759700	-0.313600	1.446900
O	-9.185000	-2.561500	-1.675800
H	-1.100800	-1.220100	-0.108000
O	3.358400	1.479800	3.474700
O	-3.535900	3.737000	-0.890300
O	-0.510200	-4.805600	-0.908600
H	-0.892400	1.621400	0.032900
H	1.237200	-0.180100	1.264000
H	-2.510400	0.998500	1.891100
H	0.296200	2.993900	2.570500
H	1.401100	-3.682800	3.918300
H	-0.413100	-4.007300	2.631400

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-708.4350	eV
Kinetic Energy	931.4182	eV
Coulomb (Steric+OrbInt) Energy	-144.9230	eV
XC Energy	-912.4600	eV
Solvation	-165.6179	eV
Total Bonding Energy	-1000.0177	eV

MOs / SFO gross populations

AllHomo/Lumo range:

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
8.51414089	-9.30764228	13.20517027	18.26196380

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-752.59587092	-160.17404057	-110.49859994	-442.04086645	494.64090153	1194.63673737

Timing

Factor
Cpu	7924.90
System	50.23
Elapsed	8026.96

Report data

This HTML file

Title:	/M06L/Ta Ta24O72-10H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93540
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H10O72Ta24
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

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]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs / SFO gross populations

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

Timing

Charge:	-14
Multiplicity:	1