GENERAL INFO

Title: /Water/SP Zn-L-2Aq_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320801
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H21BrN4O3Zn
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 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: 1165.97269803
COSMO surface volume: 2370.06253254

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -195.025188 eV
Kinetic Energy 271.079284 eV
Coulomb (Steric+OrbInt) Energy -75.057229 eV
XC Energy -328.822516 eV
Solvation -6.838497 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -334.664149 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007669926
Orthogonalized Fragments: 0.00244014787069
SCF: 0.00386181445680

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
13.74399438 14.33736982 12.62513692 19.103776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.93779860 154.38777047 112.89285363 46.48918035 80.84786692 12.44861825

Timing

Factor
Cpu 218.42088100
System 3.41156100
Elapsed 222.23720002

Input file



Report data Creative Commons License
This HTML file Creative Commons License