GENERAL INFO
| Title: | /THF/CuI-NH3_anchoring/L7_CH-pi L7_ch_pi |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96169 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C177H92CuF6N3 |
| 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: | 5526.56483596 | |
| COSMO surface volume: | 18853.82048944 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1873.671976 | eV |
| Kinetic Energy | 1609.885993 | eV |
| Coulomb (Steric+OrbInt) Energy | 170.798776 | eV |
| XC Energy | -1857.592120 | eV |
| Solvation | -1.605826 | eV |
| Dispersion Energy | -14.463520 | eV |
| Total Bonding Energy | -1966.648673 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000056721 |
| Orthogonalized Fragments: | 0.00087263288401 |
| SCF: | 0.00250325155534 |
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 |
|---|---|---|---|
| -3.05166428 | -1.57486575 | 0.28810166 | 1.601001 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 99.65109488 | -16.90469456 | -52.69249994 | 90.60225798 | -32.66574099 | -190.25335286 |
Timing
| Factor | |
|---|---|
| Cpu | 56253.06759700 |
| System | 371.13919400 |
| Elapsed | 57350.43559098 |
Input file
Report data
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