GENERAL INFO

Title: EQ2_ADF_SOZORA_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485742
Program: AMS 2024.102
Author: Novotny, Jan
Formula: C41H37Cl2O2P2Ru
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: 2009.31711177
COSMO surface volume: 5389.22896016

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -466.176261 eV
Kinetic Energy 678.321151 eV
Coulomb (Steric+OrbInt) Energy -210.293904 eV
XC Energy -645.453890 eV
Solvation -0.500771 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -671.718667 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000003249257
Orthogonalized Fragments: 0.00102861715667
SCF: 0.00219883222118

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.95907241 0.97787057 0.23096995 1.004778

Quadrupole moment

XX YY ZZ XY XZ YZ
15.93918779 40.95198762 -70.54345796 -30.86613904 4.00293529 14.92695125

Timing

Factor
Cpu 195368.77852800
System 876.42605500
Elapsed 196286.61530185

Input file



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