GENERAL INFO

Title: EQ1_ADF_SOZORA_QZ4PJ_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485751
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 -135.768917 eV
Kinetic Energy 309.461129 eV
Coulomb (Steric+OrbInt) Energy -158.993787 eV
XC Energy -205.200303 eV
Solvation -1.063177 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -236.748107 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000556447
Orthogonalized Fragments: 0.00018388715846
SCF: 0.00039053294798

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
3.98309433 -0.02154621 -0.30184073 0.302609

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.76980643 1.23844468 14.09384321 -35.15486537 7.70707512 51.92467179

Timing

Factor
Cpu 110797.07680900
System 5374.54716700
Elapsed 116202.68690395

Input file



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