GENERAL INFO
| Title: | /THF/CuI-MeCN_anchoring/L10_pi-pi L10_pi_pi |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96178 |
| 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: | 5221.57615056 | |
| COSMO surface volume: | 18262.00028023 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1867.689557 | eV |
| Kinetic Energy | 1643.128484 | eV |
| Coulomb (Steric+OrbInt) Energy | 124.790072 | eV |
| XC Energy | -1866.019084 | eV |
| Solvation | -1.451102 | eV |
| Dispersion Energy | -15.714718 | eV |
| Total Bonding Energy | -1982.955899 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050655 |
| Orthogonalized Fragments: | 0.00085764975925 |
| SCF: | 0.00254169981198 |
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 |
|---|---|---|---|
| -1.48510839 | 0.54312791 | 0.73828426 | 0.916543 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 131.45750204 | -20.17758819 | -7.86691961 | 98.82774070 | 16.56074198 | -230.28524274 |
Timing
| Factor | |
|---|---|
| Cpu | 104378.80726700 |
| System | 1396.21925800 |
| Elapsed | 213610.51316309 |
Input file
Report data
This HTML file
