GENERAL INFO

Title: ecz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471877
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C18H15Cl3N2O
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000 Å
Dielectric Constant (EPSL) 46.70000
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: 1208.44857764
COSMO surface volume: 2507.12204677

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -215.176095 eV
Kinetic Energy 223.895206 eV
Coulomb (Steric+OrbInt) Energy -25.778490 eV
XC Energy -223.903659 eV
Solvation -0.531547 eV
Dispersion Energy -2.172612 eV
Total Bonding Energy -243.667195 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000335515
Orthogonalized Fragments: 0.00059544301655
SCF: 0.00196027785478

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
-1.30463329 -1.43674998 -1.61733030 2.163333

Quadrupole moment

XX YY ZZ XY XZ YZ
65.83973344 21.74968991 19.18456810 -27.58049966 -45.09002121 -38.25923378

Timing

Factor
Cpu 550.05667700
System 8.80749800
Elapsed 563.52831697

Input file



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