GENERAL INFO

Title: EQ1_ADF_SOZORA_CAM-B3LYP_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485749
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: 1051.30655546
COSMO surface volume: 2062.39619822

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -134.802954 eV
Kinetic Energy 264.350392 eV
Coulomb (Steric+OrbInt) Energy -123.849803 eV
XC Energy -190.289591 eV
Solvation -1.021842 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -213.229927 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002305237
Orthogonalized Fragments: 0.00057628766142
SCF: 0.00076833047670

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
3.94716100 -0.02129706 -0.29664413 0.297408

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.27388983 1.21472632 13.81101920 -34.84324229 7.60871863 51.11713212

Timing

Factor
Cpu 23228.90394200
System 128.03034200
Elapsed 23360.74356794

Input file



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