Title: /FDL/Zn-2L Zn-2L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320752
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C24H34Br2N8O2Zn
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: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
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: 1801.35552827
COSMO surface volume: 4079.10151745

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -353.519217 eV
Kinetic Energy 486.797241 eV
Coulomb (Steric+OrbInt) Energy -132.997920 eV
XC Energy -583.917291 eV
Solvation -6.048359 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -589.685535 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000008104959
Orthogonalized Fragments: 0.00374762977869
SCF: 0.00630936011004

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
0.00000044 0.00000142 3.27879789 3.278798

Quadrupole moment

XX YY ZZ XY XZ YZ
15.33290669 -52.04038294 0.00001197 -18.22933939 -0.00000298 2.89643270

Timing

Factor
Cpu 656.73208700
System 7.56795400
Elapsed 665.07889986

Input file



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