GENERAL INFO

Title: /Water/SP Zn-L-2NCO_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320804
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: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
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: 1257.72478899
COSMO surface volume: 2556.02504062

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -222.306786 eV
Kinetic Energy 301.616397 eV
Coulomb (Steric+OrbInt) Energy -76.922225 eV
XC Energy -372.308255 eV
Solvation -2.943648 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -372.864522 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686643
Orthogonalized Fragments: 0.00248584837857
SCF: 0.00390624472296

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
-3.62861144 -12.22554249 -1.65620370 12.337216

Quadrupole moment

XX YY ZZ XY XZ YZ
42.00264206 -110.20569251 -157.42521793 -129.38497543 -399.27287901 87.38233338

Timing

Factor
Cpu 992.72002400
System 7.96387100
Elapsed 1000.83052921

Input file



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