GENERAL INFO

Title: /FDL/Zn-L-2Az Zn-L-2Az
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320746
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: 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: 1236.20526690
COSMO surface volume: 2565.94835757

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -226.817303 eV
Kinetic Energy 299.036097 eV
Coulomb (Steric+OrbInt) Energy -70.165275 eV
XC Energy -371.516398 eV
Solvation -2.394032 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -371.856907 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: 0.00390090362319

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
-0.54252531 8.82341298 2.77949287 9.250848

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.06862893 79.50624463 10.80397867 107.98232348 44.70446103 28.08630545

Timing

Factor
Cpu 274.13919800
System 4.34779600
Elapsed 278.91598892

Input file



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