GENERAL INFO

Title: /FDL/Zn-L-2NCO Zn-L-2NCO-m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320748
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: 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: 1257.72478894
COSMO surface volume: 2556.02504034

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -222.306786 eV
Kinetic Energy 292.355259 eV
Coulomb (Steric+OrbInt) Energy -69.103242 eV
XC Energy -362.706275 eV
Solvation -5.057511 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -366.818560 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686643
Orthogonalized Fragments: 0.00248584837257
SCF: 0.00195398586416

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
1.67710755 -6.36934111 15.78251969 17.019296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.79122070 -56.10452029 -26.72355278 -260.90966029 -253.70126975 370.70088099

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.77950517

Timing

Factor
Cpu 508.22340700
System 7.05249100
Elapsed 516.54623795

Input file



Report data Creative Commons License
This HTML file Creative Commons License