GENERAL INFO

Title: EQ1_ADF_SOZORA_Xraygeom_EPR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485745
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: 1059.30660589
COSMO surface volume: 2081.63837296

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -134.187868 eV
Kinetic Energy 259.771017 eV
Coulomb (Steric+OrbInt) Energy -120.494836 eV
XC Energy -204.703325 eV
Solvation -1.068238 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -228.267343 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000002598859
Orthogonalized Fragments: 0.00055249326512
SCF: 0.00074779477631

MOs Energies

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
4.09044386 -0.00007352 0.00001100 0.000074

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.16577857 -0.00090899 -0.00001152 -35.62289403 -8.77975118 54.78867260

Timing

Factor
Cpu 11945.77957200
System 219.28842500
Elapsed 12168.58029699

Input file



Report data Creative Commons License
This HTML file Creative Commons License