GENERAL INFO

Title: /MeOH/CuI-NH3_anchoring/L10_pi-pi L10_pi_pi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96187
Program: AMS 2021.101
Author: Nicaso, Marco
Formula: C177H98CuN3
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: 5290.02501570
COSMO surface volume: 17743.42124235

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1850.892213 eV
Kinetic Energy 1627.354486 eV
Coulomb (Steric+OrbInt) Energy 125.878535 eV
XC Energy -1851.102469 eV
Solvation -1.958649 eV
Dispersion Energy -15.436222 eV
Total Bonding Energy -1966.156520 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050229
Orthogonalized Fragments: 0.00084604376520
SCF: 0.00252602166973

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
-1.36440965 0.89594373 3.53061505 3.642521

Quadrupole moment

XX YY ZZ XY XZ YZ
98.75367171 1.84488162 -4.03509333 75.20962969 11.56953229 -173.96330140

Timing

Factor
Cpu 19513.11549300
System 193.28407900
Elapsed 20067.13105106

Input file



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