GENERAL INFO

Title: Tc2OCl10_close-shell
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108174
Program: AMS 2021.101
Author: Hosseini, Farzaneh
Formula: Cl10OTc2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( B3LYP == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -4
Multiplicity: 1

Solvation input

Solvent name: Water
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
COSMO surface area: 1047.74290039
COSMO surface volume: 2516.67918295

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -46.868886 eV
Kinetic Energy 76.134877 eV
Coulomb (Steric+OrbInt) Energy -2.242305 eV
XC Energy -88.846713 eV
Solvation -24.013270 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -85.836302 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000211215
Orthogonalized Fragments: 0.00004671490175
SCF: 0.00002944081155

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
0.00000101 -0.00000052 0.00000419 0.000004

Quadrupole moment

XX YY ZZ XY XZ YZ
34.21399862 3.73561022 -26.56083792 38.23221869 15.87053812 -72.44621731

Timing

Factor
Cpu 1210.36764300
System 38.97843600
Elapsed 1264.86521792

Input file



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