GENERAL INFO

Title: /FDL/Zn-L-2Az ZnL-2Az-m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320745
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H17BrN10OZn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 1
Multiplicity: 2
Spin polarization: 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: 1236.20526690
COSMO surface volume: 2565.94835757

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -226.817303 eV
Kinetic Energy 290.703763 eV
Coulomb (Steric+OrbInt) Energy -65.022496 eV
XC Energy -361.281421 eV
Solvation -3.078997 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -365.496460 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007634919
Orthogonalized Fragments: 0.00249189627456
SCF: 0.00195203882972

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

X Y Z Total
4.29713418 13.03618625 9.15502774 15.929742

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.92917815 112.77028053 57.56444966 105.99061616 91.83562062 51.93856199

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.77350680

Timing

Factor
Cpu 994.05149600
System 14.07244500
Elapsed 1010.58758307

Input file



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