GENERAL INFO

Title: /Water/SP Zn-L-2OCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320802
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: 1261.28447997
COSMO surface volume: 2590.82565074

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -220.938756 eV
Kinetic Energy 300.962766 eV
Coulomb (Steric+OrbInt) Energy -76.567234 eV
XC Energy -371.831079 eV
Solvation -3.667335 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -372.041644 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686608
Orthogonalized Fragments: 0.00247005631075
SCF: 0.00392189096823

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
-3.30160320 -13.28831670 -2.24487469 13.476603

Quadrupole moment

XX YY ZZ XY XZ YZ
66.65864947 -113.48085019 -170.59876289 -136.62751062 -442.44075953 69.96886116

Timing

Factor
Cpu 1012.26135300
System 7.42971800
Elapsed 1019.82505202

Input file



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