/M06L/Ta Ta24O72-09H

ATOM INFO

Atomic coordinates [Å]

105
/M06L/Ta Ta24O72-09H
O	3.924000	0.199800	-9.444900
O	4.974100	-1.987200	5.305400
O	-7.907800	-1.027500	0.999700
O	4.841100	3.060900	1.226300
O	0.651200	3.130300	-6.826500
Ta	-3.148600	0.683900	-2.320000
O	2.367200	1.925300	0.818500
O	7.366000	-3.825800	5.360300
O	8.006900	2.027600	6.234200
O	6.347100	2.369200	3.729200
Ta	4.130900	-0.369400	4.753300
Ta	5.547300	1.652100	2.128000
O	2.571300	3.357900	-4.640400
Ta	2.582000	0.357200	2.024000
O	7.188300	1.223900	1.256700
Ta	-3.709900	0.907800	1.255300
Ta	-6.407900	1.810400	2.784500
O	-4.078100	-1.025600	1.924300
O	-7.588900	0.568800	7.267300
Ta	-6.020100	-1.357800	1.097600
O	5.689700	-3.063500	2.915800
O	7.488500	-0.854400	5.597400
Ta	0.895400	0.353100	-3.049900
Ta	5.155300	-1.702600	1.705900
Ta	7.192000	1.021100	4.995800
Ta	-4.358400	-0.702700	4.024800
O	-6.284000	3.535100	2.324300
O	-1.118700	3.352900	-9.258200
H	1.188400	-0.754600	5.379500
O	-10.608600	-0.482000	2.251600
O	8.261300	-2.008000	3.182000
O	-5.070000	-0.023800	5.642800
Ta	-7.140900	0.090700	5.597800
Ta	3.105700	-1.884100	-1.192800
Ta	-8.876300	-0.516100	2.710700
O	-1.727200	1.824900	-6.682100
Ta	6.825400	-2.348400	4.501200
Ta	-0.729400	0.239500	3.996000
Ta	-6.784300	-2.910400	3.981000
Ta	1.735300	2.110600	-5.615500
Ta	-1.260800	0.385300	-5.539500
Ta	8.186700	-0.392100	2.043300
O	3.381700	-1.268100	2.950000
O	-1.328300	-2.573300	-9.252100
O	9.712500	-0.440100	1.106100
O	0.550700	0.320200	-6.677000
O	2.981100	-3.495700	-2.222700
Ta	-0.381400	2.075600	-8.236400
Ta	1.586400	-1.518500	-5.609300
Ta	2.513700	0.258500	-8.338500
Ta	-0.505600	-1.345000	-8.235900
O	3.651100	1.290300	3.349400
H	2.751000	-3.286900	-3.217300
O	-8.848100	0.034300	4.620000
O	-0.686500	1.762600	4.892700
O	-4.756000	-2.519100	4.322000
O	-6.165800	-3.022800	2.027700
O	-8.204400	1.344400	2.270300
O	2.018100	-1.007200	0.497900
O	-3.485000	2.724800	0.604200
O	-4.833100	-0.212000	-2.480700
O	-1.119800	0.384200	-8.969900
O	-6.763200	1.868000	4.670200
O	-5.600200	-1.809700	-0.611200
O	0.037500	1.676100	-4.358700
O	-6.970900	-4.626800	4.463300
H	-5.147500	-0.859800	-1.733900
O	1.553800	1.687100	-1.833200
O	4.474500	0.180100	1.090700
O	-1.760400	0.805400	2.138100
O	5.931300	-0.357700	3.239600
O	-3.015100	0.180900	-0.398700
O	-2.655600	0.478300	-4.210300
O	0.453700	-2.471000	-6.812200
O	1.346100	1.682300	-9.093000
O	-0.052400	-0.955900	-4.393700
O	-1.045700	0.346700	-2.064000
O	6.836300	-1.459100	0.888100
O	-1.845100	-1.008600	-6.674900
O	-7.116300	-1.894400	5.645400
O	-5.656000	0.813000	0.941800
O	1.399200	-1.149700	-1.972400
O	1.246900	-1.089700	-9.084600
O	2.339900	-2.841900	-4.621000
O	8.585900	0.730600	3.605300
O	3.057900	1.601400	-6.919900
O	2.948700	-1.112000	-6.901800
O	2.254900	0.289300	-4.436500
O	2.600800	-0.342300	5.729800
O	-6.340000	-0.535700	3.286400
O	5.290700	0.817400	5.706500
O	-4.329800	1.326100	3.135700
O	-2.457800	-0.598700	4.350100
O	0.809500	0.386700	2.694700
O	4.147000	-2.612900	0.338800
O	-8.552600	-2.390700	3.308600
H	-1.066300	1.087900	1.510700
O	4.284400	-0.868900	-2.014100
O	-3.478100	2.435600	-2.134400
O	0.228200	-1.014600	5.079000
H	-0.978100	0.019400	-1.145400
H	1.151200	-0.790800	0.099100
H	-3.449200	2.798700	-0.397100
H	1.857600	1.732400	-0.881200
H	3.235200	2.437300	0.774200

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-705.3707	eV
Kinetic Energy	929.1858	eV
Coulomb (Steric+OrbInt) Energy	-115.8694	eV
XC Energy	-915.8280	eV
Solvation	-191.7972	eV
Total Bonding Energy	-999.6795	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
-1.22546596	2.50360954	7.09638954	7.62420960

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-828.56947212	-29.34352661	184.82314897	1378.15709802	139.27446945	-549.58762590

Timing

Factor
Cpu	8144.76
System	49.84
Elapsed	8247.09

Report data

This HTML file

Title:	/M06L/Ta Ta24O72-09H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93541
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H9O72Ta24
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:	-15
Multiplicity:	1