GENERAL INFO

Title: /Methanol/SP Zn-L-2OCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320784
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: 0
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: 1253.77005424
COSMO surface volume: 2671.24499613

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -220.958225 eV
Kinetic Energy 301.116017 eV
Coulomb (Steric+OrbInt) Energy -76.794462 eV
XC Energy -371.822151 eV
Solvation -3.441371 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -371.900190 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686605
Orthogonalized Fragments: 0.00247044105686
SCF: 0.00392109729360

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
-3.33078446 -13.08398711 -2.12131427 13.254837

Quadrupole moment

XX YY ZZ XY XZ YZ
61.69044254 -112.19699880 -170.27284381 -134.35659649 -434.78911285 72.66615395

Timing

Factor
Cpu 636.60458300
System 5.69945400
Elapsed 642.51428699

Input file



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