GENERAL INFO

Title: /FDL/Zn-L-2Az ZnL-2Az-p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320744
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 311.127378 eV
Coulomb (Steric+OrbInt) Energy -74.118436 eV
XC Energy -380.762495 eV
Solvation -3.883829 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -374.454683 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: 0.00195423385658

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
-6.08244895 3.31407404 -8.26412505 8.903867

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.12633643 35.59639759 -79.25462930 147.74554919 -34.69429797 -72.61921276

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.77028162

Timing

Factor
Cpu 487.16100200
System 6.94778600
Elapsed 495.16488910

Input file



Report data Creative Commons License
This HTML file Creative Commons License