GENERAL INFO

Title: /DMSO/SP Zn-L-DMSO_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320765
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C16H29BrN4O3S2Zn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 2
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: 1407.94928151
COSMO surface volume: 3505.30846379

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -250.073166 eV
Kinetic Energy 359.142825 eV
Coulomb (Steric+OrbInt) Energy -106.335228 eV
XC Energy -433.133758 eV
Solvation -6.134347 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -436.533665 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000009966587
Orthogonalized Fragments: 0.00282764201793
SCF: 0.00473076391928

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
13.23609738 14.38718634 10.81365057 17.997949

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.95843238 162.25787830 70.74617499 15.18389974 84.44278137 -13.22546736

Timing

Factor
Cpu 355.96436300
System 4.89222400
Elapsed 361.46721292

Input file



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