GENERAL INFO

Title: /SP au_cl3_mcz_sp_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323372
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: DMFA
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.13000 Å
Dielectric Constant (EPSL) 37.00000
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: 1446.65546310
COSMO surface volume: 3097.91599155

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -246.682097 eV
Kinetic Energy 292.941840 eV
Coulomb (Steric+OrbInt) Energy -50.811756 eV
XC Energy -272.928291 eV
Solvation -0.936644 eV
Dispersion Energy -2.694693 eV
Total Bonding Energy -281.111645 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000014274524
Orthogonalized Fragments: 0.00387166361448
SCF: 0.00551902752826

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
-6.04006569 -1.90850105 0.22505602 1.921725

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.38799975 -158.44912799 -90.64104525 74.13945617 -15.13192583 138.24854357

Timing

Factor
Cpu 259.99772700
System 20.55887100
Elapsed 281.01996684

Input file



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