GENERAL INFO

Title: /SP au_cl3_mcz_sp_etoh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323373
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C18H14AuCl7N2O
Calculation type: Single point (Solvation)
Method(s): DFT ( TPSSh == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Ethanol
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.85000 Å
Dielectric Constant (EPSL) 24.55000
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: 1448.03881505
COSMO surface volume: 3087.79787893

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -246.658397 eV
Kinetic Energy 292.826642 eV
Coulomb (Steric+OrbInt) Energy -50.764492 eV
XC Energy -272.890411 eV
Solvation -0.929950 eV
Dispersion Energy -2.692902 eV
Total Bonding Energy -281.109520 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000014274525
Orthogonalized Fragments: 0.00387182669325
SCF: 0.00551897456683

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
-6.01417425 -1.89053368 0.23997655 1.905704

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.58579584 -157.47025096 -89.57244115 73.86254421 -14.48521957 137.72325163

Timing

Factor
Cpu 262.83924200
System 17.43168400
Elapsed 280.73838282

Input file



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