GENERAL INFO

Title: /MeOH/CuI-MeCN_complexes/L10 L10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96191
Program: AMS 2021.101
Author: Nicaso, Marco
Formula: C55H60CuN3
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: Methanol
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000 Å
Dielectric Constant (EPSL) 32.60000
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: 2720.33223461
COSMO surface volume: 7107.13679373

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -587.380450 eV
Kinetic Energy 610.595240 eV
Coulomb (Steric+OrbInt) Energy -80.025135 eV
XC Energy -672.716860 eV
Solvation -0.681265 eV
Dispersion Energy -5.231990 eV
Total Bonding Energy -735.440469 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023237
Orthogonalized Fragments: 0.00025275760362
SCF: 0.00084434879853

MOs / SFO gross populations

AllHomo/Lumo range:

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
-1.69016098 0.65478023 -0.22347636 0.691866

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.19816085 1.35645844 -25.71341082 -15.80802140 8.25975216 18.00618225

Timing

Factor
Cpu 2173.97986500
System 27.95374700
Elapsed 2248.64459300

Input file



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