GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg cat_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216033 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C24H33IMgN4O4Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | Mg2 | 2.920959 |
| Zn1 | N17 | 2.135394 |
| Zn1 | N9 | 2.134777 |
| Zn1 | O24 | 2.111774 |
| Zn1 | O3 | 2.110709 |
| Zn1 | O53 | 2.030449 |
| Mg2 | N29 | 2.206738 |
| Mg2 | N37 | 2.205620 |
| Mg2 | O51 | 2.073149 |
| Mg2 | O24 | 2.025747 |
| Mg2 | O3 | 2.025697 |
| O3 | C4 | 1.322238 |
| C4 | C42 | 1.430128 |
| C4 | C5 | 1.427828 |
| C5 | C6 | 1.502785 |
| C5 | C45 | 1.406214 |
| C6 | N9 | 1.488469 |
| C6 | H8 | 1.113199 |
| C6 | H7 | 1.112103 |
| N9 | C11 | 1.477291 |
| N9 | H10 | 1.037070 |
| C11 | C54 | 1.523597 |
| C11 | H13 | 1.114480 |
| C11 | H12 | 1.111419 |
| C14 | C54 | 1.523599 |
| C14 | N17 | 1.477264 |
| C14 | H15 | 1.114476 |
| C14 | H16 | 1.111435 |
| N17 | C19 | 1.488451 |
| N17 | H18 | 1.036947 |
| C19 | C22 | 1.502837 |
| C19 | H20 | 1.113269 |
| C19 | H21 | 1.112084 |
| C22 | C23 | 1.427887 |
| C22 | C47 | 1.406168 |
| C23 | C25 | 1.430168 |
| C23 | O24 | 1.322013 |
| C25 | C26 | 1.505404 |
| C25 | C49 | 1.406019 |
| C26 | N29 | 1.487570 |
| C26 | H27 | 1.114201 |
| C26 | H28 | 1.112839 |
| N29 | C31 | 1.477183 |
| N29 | H30 | 1.037120 |
| C31 | C55 | 1.525193 |
| C31 | H33 | 1.115195 |
| C31 | H32 | 1.112016 |
| C34 | C55 | 1.525234 |
| C34 | N37 | 1.477080 |
| C34 | H35 | 1.115190 |
| C34 | H36 | 1.112019 |
| N37 | C39 | 1.487613 |
| N37 | H38 | 1.037109 |
| C39 | C42 | 1.505326 |
| C39 | H40 | 1.114130 |
| C39 | H41 | 1.112806 |
| C42 | C43 | 1.405983 |
| C43 | C56 | 1.404067 |
| C43 | H44 | 1.102586 |
| C45 | C56 | 1.403318 |
| C45 | H46 | 1.102580 |
| C47 | C57 | 1.403343 |
| C47 | H48 | 1.102581 |
| C49 | C57 | 1.404076 |
| C49 | H50 | 1.102576 |
| O51 | C52 | 1.273440 |
| C52 | C64 | 1.520701 |
| C52 | O53 | 1.283386 |
| C54 | H60 | 1.113224 |
| C54 | H63 | 1.109285 |
| C55 | H58 | 1.113367 |
| C55 | H62 | 1.109495 |
| C56 | H59 | 1.100018 |
| C57 | H61 | 1.100029 |
| C64 | H65 | 1.111047 |
| C64 | H66 | 1.106856 |
| C64 | H67 | 1.105925 |
Solvation input
| CPCM Dielectric | -0.02919573Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 2.1000 |
| Mg | 1.7300 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3732.84473395 | Eh |
| Nuclear Repulsion | 5765.06986759 | Eh |
| Electronic Energy | -9497.91460154 | Eh |
| One Electron Energy | -16758.07070168 | Eh |
| Two Electron Energy | 7260.15610014 | Eh |
| Potential Energy | -7269.92740827 | Eh |
| Kinetic Energy | 3537.08267432 | Eh |
| Virial Ratio | 2.05534563 | |
| Dispersion correction | -0.191568480 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.15396 | -1.10631 | 0.04766 |
| y | 49.25987 | -48.62847 | 0.63141 |
| z | 171.86578 | -170.51157 | 1.35421 |
| μ [Debye] | 3.79982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3732.84473395 | Eh |
| CPCM Dielectric | -0.02919573 | Eh |
| Nuclear Repulsion | 5765.06986759 | Eh |
| Dispersion correction | -0.191568480 | Eh |
Report data
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