GENERAL INFO
| Title: | /THF/CuI-NH3_complexes/L2 L2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96166 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C29H38CuF6N3 |
| 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: | 1645.55277219 | |
| COSMO surface volume: | 4716.80171388 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -359.488872 | eV |
| Kinetic Energy | 351.000574 | eV |
| Coulomb (Steric+OrbInt) Energy | -20.715759 | eV |
| XC Energy | -416.465778 | eV |
| Solvation | -0.337040 | eV |
| Dispersion Energy | -3.977314 | eV |
| Total Bonding Energy | -449.984198 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024196 |
| Orthogonalized Fragments: | 0.00016771867487 |
| SCF: | 0.00047203230925 |
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 |
|---|---|---|---|
| -2.88292254 | -1.47620530 | -0.95347728 | 1.757356 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.76086903 | -23.30988998 | -61.57662894 | -5.57761697 | -37.89957393 | 12.33848600 |
Timing
| Factor | |
|---|---|
| Cpu | 1762.89017300 |
| System | 20.94930900 |
| Elapsed | 1823.58111119 |
Input file
Report data
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