GENERAL INFO
| Title: | /THF/CuI-NH3_complexes/L10 L10 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96164 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C53H60CuN3 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
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: | 2688.52601165 | |
| COSMO surface volume: | 7110.39014818 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -570.736491 | eV |
| Kinetic Energy | 594.645771 | eV |
| Coulomb (Steric+OrbInt) Energy | -79.111837 | eV |
| XC Energy | -657.431907 | eV |
| Solvation | -0.572201 | eV |
| Dispersion Energy | -5.094158 | eV |
| Total Bonding Energy | -718.300815 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022824 |
| Orthogonalized Fragments: | 0.00024109120581 |
| SCF: | 0.00082843182102 |
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 |
|---|---|---|---|
| -0.99978765 | 0.14670146 | -0.14207361 | 0.204221 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.92369965 | 9.37788024 | -18.59547190 | -15.40611129 | 0.33408193 | 28.32981094 |
Timing
| Factor | |
|---|---|
| Cpu | 3485.06580300 |
| System | 36.67429200 |
| Elapsed | 3585.63938284 |
Input file
Report data
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