GENERAL INFO

Title: /THF/CuI-NH3_anchoring/L10_pi-pi L10_pi_pi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96170
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: Tetrahydrofuran
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.18000 Å
Dielectric Constant (EPSL) 7.58000
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: 5226.26853612
COSMO surface volume: 18115.12341928

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1850.937111 eV
Kinetic Energy 1627.594524 eV
Coulomb (Steric+OrbInt) Energy 125.258168 eV
XC Energy -1850.834313 eV
Solvation -1.511103 eV
Dispersion Energy -15.435903 eV
Total Bonding Energy -1965.865749 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050229
Orthogonalized Fragments: 0.00084610772867
SCF: 0.00252522708849

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
-1.10672458 0.87664554 3.25221010 3.368290

Quadrupole moment

XX YY ZZ XY XZ YZ
93.09716705 2.63417586 -3.43158187 73.15890412 11.33708666 -166.25607117

Timing

Factor
Cpu 64515.66397700
System 615.74248100
Elapsed 66316.04116988

Input file



Report data Creative Commons License
This HTML file Creative Commons License