GENERAL INFO

Title: /FDL/HL HL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320743
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H18BrN4O
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: 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: 1049.04096438
COSMO surface volume: 1977.63668428

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -173.813467 eV
Kinetic Energy 243.104773 eV
Coulomb (Steric+OrbInt) Energy -71.579958 eV
XC Energy -292.657474 eV
Solvation -3.528148 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -298.474272 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472236
Orthogonalized Fragments: 0.00137881085743
SCF: 0.00268144551121

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
6.25251220 16.41249868 6.44143793 17.631286

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.62480072 160.94429676 49.85468147 167.11205039 115.53186947 -47.48724967

Timing

Factor
Cpu 144.11914300
System 2.49198500
Elapsed 146.91943717

Input file



Report data Creative Commons License
This HTML file Creative Commons License