GENERAL INFO

Title: /Methanol/SP Zn-L-2MeOH_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320783
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C14H25BrN4O3Zn
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: Methanol
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000 Å
Dielectric Constant (EPSL) 32.60000
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: 1265.72263686
COSMO surface volume: 2800.90330296

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -214.352384 eV
Kinetic Energy 309.051263 eV
Coulomb (Steric+OrbInt) Energy -94.632307 eV
XC Energy -372.232393 eV
Solvation -6.246105 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -378.411938 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686030
Orthogonalized Fragments: 0.00247817411284
SCF: 0.00414345774966

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
13.45832650 15.11519616 13.72661325 20.417861

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.76358210 165.66795440 125.24637238 40.00137228 103.69491081 20.76220982

Timing

Factor
Cpu 256.31897900
System 3.88370200
Elapsed 260.63948917

Input file



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