Title: /M06L/Ta Ta07O22-0H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93555
Program: ADF 2019
Author: Buils, Jordi
Formula: O22Ta7
Calculation type: Single point (Solvation)
Method(s): DFT ( M06-L == Not Default == )
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -9
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
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 -192.0222 eV
Kinetic Energy 267.4597 eV
Coulomb (Steric+OrbInt) Energy 29.0791 eV
XC Energy -291.8109 eV
Solvation -114.0947 eV
Total Bonding Energy -301.3890 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
-151.68282828 -41.72573074 -145.66608849 214.39992150

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.35346506 -248.27899369 -579.89526710 263.73447451 -174.79664735 -86.38100945

Timing

Factor
Cpu 646.31
System 10.27
Elapsed 663.98


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