GENERAL INFO
| Title: | /THF/CuI-MeCN_anchoring/L7_pi-pi L7_pi_pi |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96176 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C179H92CuF6N3 |
| 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: | 5244.14881480 | |
| COSMO surface volume: | 18438.24257216 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1894.507909 | eV |
| Kinetic Energy | 1625.299206 | eV |
| Coulomb (Steric+OrbInt) Energy | 177.672744 | eV |
| XC Energy | -1875.938350 | eV |
| Solvation | -1.432571 | eV |
| Dispersion Energy | -16.216550 | eV |
| Total Bonding Energy | -1985.123434 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000057325 |
| Orthogonalized Fragments: | 0.00088685348800 |
| SCF: | 0.00252350184386 |
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 |
|---|---|---|---|
| -3.33611884 | -1.04818349 | -0.62087436 | 1.218267 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 141.76189141 | -43.84053618 | -45.68725007 | 115.23495757 | -18.35038654 | -256.99684898 |
Timing
| Factor | |
|---|---|
| Cpu | 4743.75646600 |
| System | 33.09806800 |
| Elapsed | 4837.70881319 |
Input file
Report data
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