GENERAL INFO

Title: /DMSO/SP Zn-L-2NCO_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320768
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C14H17BrN6O3Zn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
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: 1262.74110776
COSMO surface volume: 2704.09199239

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -222.290019 eV
Kinetic Energy 301.574258 eV
Coulomb (Steric+OrbInt) Energy -76.994867 eV
XC Energy -372.265728 eV
Solvation -2.751889 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -372.728238 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686641
Orthogonalized Fragments: 0.00248840374097
SCF: 0.00390752638721

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
-3.66685067 -12.26501311 -1.60867682 12.370060

Quadrupole moment

XX YY ZZ XY XZ YZ
42.62421699 -112.05033635 -156.42217590 -132.97884595 -400.45632164 90.35462896

Timing

Factor
Cpu 231.95832600
System 3.67172000
Elapsed 236.01745701

Input file



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