GENERAL INFO

Title: /Methanol/SP L_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320782
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H17BrN4O
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: 1040.75194683
COSMO surface volume: 2031.86195908

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -169.356365 eV
Kinetic Energy 243.068955 eV
Coulomb (Steric+OrbInt) Energy -74.015707 eV
XC Energy -294.378660 eV
Solvation -2.145183 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -296.826963 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472206
Orthogonalized Fragments: 0.00136569094304
SCF: 0.00264270740383

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
1.05163010 6.79220110 -0.69021710 6.827181

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.51941327 85.10314272 1.73462671 112.22660407 20.57155060 -42.70719080

Timing

Factor
Cpu 200.44337600
System 2.65130900
Elapsed 203.24817801

Input file



Report data Creative Commons License
This HTML file Creative Commons License