GENERAL INFO

Title: vcz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471876
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C16H14F3N5O
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: 1062.74080277
COSMO surface volume: 2352.48987976

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -227.303950 eV
Kinetic Energy 231.658680 eV
Coulomb (Steric+OrbInt) Energy -20.025397 eV
XC Energy -233.577886 eV
Solvation -0.664502 eV
Dispersion Energy -2.168088 eV
Total Bonding Energy -252.081152 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000378805
Orthogonalized Fragments: 0.00052726663971
SCF: 0.00179264593839

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
-1.21007863 -1.17384411 -2.17308682 2.469862

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.30963239 -10.41675712 -18.43206914 6.42521372 -4.59911106 10.88441867

Timing

Factor
Cpu 466.09482600
System 7.07961700
Elapsed 477.39597297

Input file



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