GENERAL INFO

Title: /SP au_cl3_etoh_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323370
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C2H6AuCl3O
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: 580.67112483
COSMO surface volume: 1031.25533950

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -43.550493 eV
Kinetic Energy 75.180020 eV
Coulomb (Steric+OrbInt) Energy -35.405907 eV
XC Energy -58.458432 eV
Solvation -0.607739 eV
Dispersion Energy -0.558575 eV
Total Bonding Energy -63.401134 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000013915087
Orthogonalized Fragments: 0.00324375070769
SCF: 0.00372298399305

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
-3.46913387 -0.08208118 0.22258429 0.237236

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.85563477 -71.76497797 -45.61484908 67.30090151 11.87379580 70.55473326

Timing

Factor
Cpu 53.38743600
System 6.22746700
Elapsed 59.78575802

Input file



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