GENERAL INFO

Title: AX1_ADF_SOZORA_CAM-B3LYP_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485748
Program: AMS 2024.102
Author: Novotny, Jan
Formula: C9H13Cl2N2O2Ru
Calculation type: Single point (Solvation)
Method(s): DFT ( B3LYP == 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 -133.916595 eV
Kinetic Energy 265.166364 eV
Coulomb (Steric+OrbInt) Energy -125.590535 eV
XC Energy -190.314715 eV
Solvation -0.924861 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -213.221984 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002331316
Orthogonalized Fragments: 0.00058822657609
SCF: 0.00078076360158

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.80307405 -0.21576897 -0.03107437 0.217995

Quadrupole moment

XX YY ZZ XY XZ YZ
36.57824664 -0.22986370 1.62711507 17.00960086 4.11692385 -53.58784750

Timing

Factor
Cpu 16117.62186700
System 280.79373600
Elapsed 16401.64497495

Input file



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