GENERAL INFO

Title: TcO4-1H_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95019
Program: AMS 2021.101
Author: Buils, Jordi
Formula: HO4Tc
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
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: 386.95800942
COSMO surface volume: 601.93335243

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -31.683755 eV
Kinetic Energy 6.119487 eV
Coulomb (Steric+OrbInt) Energy 17.000638 eV
XC Energy -31.370560 eV
Solvation -0.433668 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -40.367871 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000004418
Orthogonalized Fragments: 0.00002265157580
SCF: 0.00001293842093

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
-0.87801393 1.02061025 0.13280156 1.029214

Quadrupole moment

XX YY ZZ XY XZ YZ
0.99768436 -3.57835554 0.02825366 1.90888867 0.02438725 -2.90657303

Timing

Factor
Cpu 49.07906700
System 2.07612900
Elapsed 53.60627604

Input file



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