GENERAL INFO
| Title: | /THF/CuI-MeCN_anchoring/L2 L2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96175 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C155H76CuF6N3 |
| 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: | 5083.62745767 | |
| COSMO surface volume: | 16216.16006051 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1651.492992 | eV |
| Kinetic Energy | 1404.259070 | eV |
| Coulomb (Steric+OrbInt) Energy | 170.254398 | eV |
| XC Energy | -1621.381979 | eV |
| Solvation | -1.338175 | eV |
| Dispersion Energy | -12.018331 | eV |
| Total Bonding Energy | -1711.718000 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051756 |
| Orthogonalized Fragments: | 0.00078104051421 |
| SCF: | 0.00218125734313 |
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 |
|---|---|---|---|
| -3.65765345 | -1.11208996 | -0.64813226 | 1.287175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 118.25823457 | -19.42220448 | -58.74751706 | 99.87240959 | -23.53204652 | -218.13064416 |
Timing
| Factor | |
|---|---|
| Cpu | 3448.89954200 |
| System | 24.94955900 |
| Elapsed | 3525.11385894 |
Input file
Report data
This HTML file
