GENERAL INFO

Title: AX1_ADF_SOZORA_orca_geom_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485746
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: 1067.77605983
COSMO surface volume: 2044.61870166

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -135.494013 eV
Kinetic Energy 261.650753 eV
Coulomb (Steric+OrbInt) Energy -120.873085 eV
XC Energy -205.134575 eV
Solvation -0.927990 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -228.379244 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002233324
Orthogonalized Fragments: 0.00060898929198
SCF: 0.00080479588670

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.51064931 -0.04491784 -0.01486713 0.047314

Quadrupole moment

XX YY ZZ XY XZ YZ
30.63825609 0.44205819 0.52454456 24.00021479 3.21997243 -54.63847088

Timing

Factor
Cpu 11295.69973800
System 174.54197800
Elapsed 11472.73340416

Input file



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