GENERAL INFO
| Title: | /MeOH/CuI-MeCN_anchoring/L10_pi-pi L10_pi_pi |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96195 |
| 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: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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: | 5282.23573067 | |
| COSMO surface volume: | 17908.21741807 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1867.677253 | eV |
| Kinetic Energy | 1643.148510 | eV |
| Coulomb (Steric+OrbInt) Energy | 125.233983 | eV |
| XC Energy | -1866.340064 | eV |
| Solvation | -1.878131 | eV |
| Dispersion Energy | -15.714798 | eV |
| Total Bonding Energy | -1983.227754 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050655 |
| Orthogonalized Fragments: | 0.00085763575651 |
| SCF: | 0.00254265295250 |
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 |
|---|---|---|---|
| -1.74724719 | 0.40210306 | 0.71203261 | 0.817727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 141.79749833 | -24.55734712 | -9.09377213 | 104.23057740 | 16.79943606 | -246.02807573 |
Timing
| Factor | |
|---|---|
| Cpu | 12066.07408200 |
| System | 77.17282300 |
| Elapsed | 12300.70474601 |
Input file
Report data
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