GENERAL INFO

Title: /SP ag_mcz_dmso_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323364
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C20H20AgCl4N2O2S
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: 1
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000 Å
Dielectric Constant (EPSL) 46.70000
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: 1569.53401587
COSMO surface volume: 3393.73250371

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -272.485150 eV
Kinetic Energy 321.310836 eV
Coulomb (Steric+OrbInt) Energy -55.501175 eV
XC Energy -311.647400 eV
Solvation -2.277431 eV
Dispersion Energy -2.613392 eV
Total Bonding Energy -323.213708 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000001769508
Orthogonalized Fragments: 0.00105965554179
SCF: 0.00285245444124

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
20.14258377 7.87209024 9.35572440 12.226994

Quadrupole moment

XX YY ZZ XY XZ YZ
363.28859497 221.38862188 257.82199032 -192.25278831 111.32531936 -171.03580666

Timing

Factor
Cpu 224.12227400
System 3.54809500
Elapsed 228.15163398

Input file



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