GENERAL INFO

Title: EQ1_ADF_SOZORA_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485740
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: 1053.04008962
COSMO surface volume: 2060.25780263

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -135.440791 eV
Kinetic Energy 262.075969 eV
Coulomb (Steric+OrbInt) Energy -120.959744 eV
XC Energy -205.371589 eV
Solvation -1.060755 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -228.338720 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002368029
Orthogonalized Fragments: 0.00057279887572
SCF: 0.00076963066346

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
3.89894603 -0.04598944 -0.29146573 0.295072

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.70253105 1.36138814 14.26463516 -35.22117317 8.34842291 51.92370422

Timing

Factor
Cpu 5995.66891500
System 75.58697200
Elapsed 6076.55658388

Input file



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