GENERAL INFO
| Title: | /THF/CuI-MeCN_anchoring/L10_CH-pi L10_ch_pi |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96179 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C179H98CuN3 |
| 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: | 5412.09819891 | |
| COSMO surface volume: | 18473.38467241 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1865.079765 | eV |
| Kinetic Energy | 1642.882438 | eV |
| Coulomb (Steric+OrbInt) Energy | 120.294800 | eV |
| XC Energy | -1863.797957 | eV |
| Solvation | -1.532764 | eV |
| Dispersion Energy | -14.737778 | eV |
| Total Bonding Energy | -1981.971035 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050538 |
| Orthogonalized Fragments: | 0.00085712492163 |
| SCF: | 0.00254136238362 |
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 |
|---|---|---|---|
| -1.62553125 | 0.70616847 | 0.73035100 | 1.015917 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 123.61075391 | -2.42933794 | -11.68728997 | 75.13141509 | 6.56452058 | -198.74216900 |
Timing
| Factor | |
|---|---|
| Cpu | 14408.74049000 |
| System | 93.54584600 |
| Elapsed | 14687.08618903 |
Input file
Report data
This HTML file
