GENERAL INFO

Title: EQ1_ADF_SOZORA_orca_geom_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485747
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: 1051.30655546
COSMO surface volume: 2062.39619822

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -135.500282 eV
Kinetic Energy 261.539507 eV
Coulomb (Steric+OrbInt) Energy -120.518375 eV
XC Energy -205.216049 eV
Solvation -1.059530 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -228.335869 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002307219
Orthogonalized Fragments: 0.00058274456731
SCF: 0.00077936210232

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
3.97090884 -0.02143380 -0.30046532 0.301229

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.76130369 1.24111372 14.11982434 -35.13821159 7.70163507 51.89951528

Timing

Factor
Cpu 25299.36515900
System 132.06448300
Elapsed 25445.03226686

Input file



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