/B3LYP/Ta Ta08O25-2H

Title:	/B3LYP/Ta Ta08O25-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93874
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O25Ta8
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

35
/B3LYP/Ta Ta08O25-2H
O	-6.369100	-1.689200	-2.891300
Ta	-1.054000	-4.283000	-0.953000
O	-7.946600	-0.140900	-1.112200
Ta	-7.146900	-3.506800	-2.421600
O	-4.569800	-2.310000	1.494500
O	-2.896200	-4.204200	-0.234300
O	-8.267300	-0.969100	1.451100
O	-5.526100	1.014300	-2.237300
O	-0.465500	-2.546000	-1.250700
O	-3.386500	0.080500	2.632400
O	-1.004200	-5.221500	-2.529100
O	-7.414800	-4.255700	-4.047400
O	-1.813300	-1.279800	0.632300
O	-7.671200	-4.958400	-1.159200
O	-5.657500	-0.072700	0.649400
Ta	-3.549200	-0.391100	0.689600
Ta	-6.471600	-1.566400	1.944500
O	-4.200900	-1.475500	-0.985500
O	-8.208100	-6.043500	1.571000
Ta	-6.060800	-0.485700	-1.397500
O	-8.859600	-2.583600	-2.037000
H	-1.325500	-1.729800	-0.142800
H	-3.092700	1.005500	2.731800
O	-7.089400	-3.369100	2.361600
O	-9.232000	-3.424600	0.586700
Ta	-4.657400	-3.436200	-0.233600
O	-6.289000	-0.846700	3.585700
O	-3.139000	1.202600	-0.023300
O	-5.199200	-3.978500	-2.002200
O	-10.714200	-0.987200	-0.302900
O	0.041300	-5.102100	0.274300
O	-5.573500	-4.857800	0.655900
Ta	-7.605600	-4.530500	0.784900
O	-6.662000	-2.527200	-0.259400
Ta	-9.030700	-1.641100	-0.286800

MOLECULAR INFO

Charge:	-8
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	-236.6174	eV
Kinetic Energy	343.6071	eV
Coulomb (Steric+OrbInt) Energy	-31.0877	eV
XC Energy	-375.2669	eV
Solvation	-83.9105	eV
Total Bonding Energy	-383.2753	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035457
Orthogonalized Fragments:	0.00027482772227
SCF:	0.00022205642532

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
205.89092393	101.04612797	14.74334394	229.82332067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-892.15850255	-554.38188335	-61.87920020	282.12655627	-61.30966156	610.03194629

Timing

Factor
Cpu	1158.54
System	36.03
Elapsed	1204.07

Report data

Creative Commons License

This HTML file

Creative Commons License