GENERAL INFO

Title: AX1_ADF_SOZORA_Xraygeom_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485744
Program: AMS 2024.102
Author: Novotny, Jan
Formula: C9H13Cl2N2O2Ru
Calculation type: Single point (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Hyperfine or Zeeman Interaction : == Not Default ==
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Chloroform
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.17000 Å
Dielectric Constant (EPSL) 4.80000
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: 1072.65465524
COSMO surface volume: 2050.81126989

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -134.610483 eV
Kinetic Energy 262.438496 eV
Coulomb (Steric+OrbInt) Energy -122.338205 eV
XC Energy -205.204988 eV
Solvation -0.965542 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -228.287301 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002333305
Orthogonalized Fragments: 0.00059489910161
SCF: 0.00079194943732

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.87323729 -0.22042277 -0.03005099 0.222462

Quadrupole moment

XX YY ZZ XY XZ YZ
36.96729215 -0.21587188 1.67596177 17.59010887 4.17481537 -54.55740101

Timing

Factor
Cpu 20786.57168900
System 118.03298800
Elapsed 20907.54243803

Input file



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