GENERAL INFO

Title: /SP mcz_sp_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323362
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C18H14Cl4N2O
Calculation type: Single point (Solvation)
Method(s): DFT ( TPSSh == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMFA
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.13000 Å
Dielectric Constant (EPSL) 37.00000
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: 1243.72142218
COSMO surface volume: 2605.83160398

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -230.020164 eV
Kinetic Energy 263.905692 eV
Coulomb (Steric+OrbInt) Energy -38.228213 eV
XC Energy -261.685684 eV
Solvation -0.525779 eV
Dispersion Energy -2.093141 eV
Total Bonding Energy -268.647281 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000394216
Orthogonalized Fragments: 0.00070475241161
SCF: 0.00218529500074

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.01685373 -0.97947349 0.03342044 0.980043

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.90496466 -57.80878293 -35.21445068 19.63910366 -6.78559823 41.26586100

Timing

Factor
Cpu 104.98029200
System 2.14608400
Elapsed 107.49718881

Input file



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