GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg TS3b_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216005 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IMgN4O7Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | N17 | 2.169263 |
| Mg1 | N9 | 2.159489 |
| Mg1 | O87 | 2.119585 |
| Mg1 | O24 | 2.061862 |
| Mg1 | O3 | 2.050601 |
| Zn2 | N29 | 2.119799 |
| Zn2 | N37 | 2.116536 |
| Zn2 | O24 | 2.111674 |
| Zn2 | O3 | 2.085154 |
| Zn2 | O53 | 2.037561 |
| O3 | C4 | 1.336915 |
| C4 | C5 | 1.432956 |
| C4 | C42 | 1.430083 |
| C5 | C6 | 1.505452 |
| C5 | C45 | 1.406611 |
| C6 | N9 | 1.487253 |
| C6 | H7 | 1.112564 |
| C6 | H8 | 1.111642 |
| N9 | C11 | 1.476720 |
| N9 | H10 | 1.033380 |
| C11 | C58 | 1.529075 |
| C11 | H13 | 1.114851 |
| C11 | H12 | 1.110720 |
| C14 | C58 | 1.529011 |
| C14 | N17 | 1.477337 |
| C14 | H15 | 1.114934 |
| C14 | H16 | 1.110706 |
| N17 | C19 | 1.485206 |
| N17 | H18 | 1.033622 |
| C19 | C22 | 1.505075 |
| C19 | H21 | 1.112829 |
| C19 | H20 | 1.110847 |
| C22 | C23 | 1.431737 |
| C22 | C47 | 1.406960 |
| C23 | C25 | 1.428954 |
| C23 | O24 | 1.342141 |
| C25 | C26 | 1.503813 |
| C25 | C49 | 1.407725 |
| C26 | N29 | 1.482382 |
| C26 | H28 | 1.112243 |
| C26 | H27 | 1.111516 |
| N29 | C31 | 1.475067 |
| N29 | H30 | 1.035018 |
| C31 | C59 | 1.525999 |
| C31 | H33 | 1.114443 |
| C31 | H32 | 1.110475 |
| C34 | C59 | 1.526439 |
| C34 | N37 | 1.474507 |
| C34 | H35 | 1.114661 |
| C34 | H36 | 1.110386 |
| N37 | C39 | 1.483205 |
| N37 | H38 | 1.034610 |
| C39 | C42 | 1.503503 |
| C39 | H41 | 1.112846 |
| C39 | H40 | 1.111991 |
| C42 | C43 | 1.407621 |
| C43 | C60 | 1.400813 |
| C43 | H44 | 1.102423 |
| C45 | C60 | 1.401877 |
| C45 | H46 | 1.102339 |
| C47 | C61 | 1.401576 |
| C47 | H48 | 1.102216 |
| C49 | C61 | 1.399792 |
| C49 | H50 | 1.102240 |
| O51 | C52 | 1.268941 |
| C52 | C54 | 1.521881 |
| C52 | O53 | 1.274663 |
| C54 | H56 | 1.109681 |
| C54 | H57 | 1.108359 |
| C54 | H55 | 1.105140 |
| C58 | H81 | 1.112917 |
| C58 | H80 | 1.109721 |
| C59 | H83 | 1.112871 |
| C59 | H82 | 1.109433 |
| C60 | H79 | 1.100028 |
| C61 | H84 | 1.099998 |
| O62 | C63 | 1.453771 |
| O62 | C85 | 1.358758 |
| C63 | C65 | 1.537377 |
| C63 | C64 | 1.533640 |
| C63 | H66 | 1.102248 |
| C64 | C67 | 1.505884 |
| C64 | H68 | 1.095598 |
| C65 | C69 | 1.534614 |
| C65 | H70 | 1.111189 |
| C65 | H71 | 1.109039 |
| C67 | C72 | 1.538064 |
| C67 | H74 | 1.108101 |
| C67 | H73 | 1.106647 |
| C69 | C72 | 1.535404 |
| C69 | H75 | 1.110766 |
| C69 | H76 | 1.109993 |
| C72 | H77 | 1.112188 |
| C72 | H78 | 1.109238 |
| C85 | O86 | 1.272348 |
| C85 | O87 | 1.261960 |
Solvation input
| CPCM Dielectric | -0.02626892Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mg | 1.7300 |
| Zn | 2.1000 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4231.48244169 | Eh |
| Nuclear Repulsion | 8474.62394572 | Eh |
| Electronic Energy | -12706.10638741 | Eh |
| One Electron Energy | -22847.65273561 | Eh |
| Two Electron Energy | 10141.54634820 | Eh |
| Potential Energy | -8264.89051685 | Eh |
| Kinetic Energy | 4033.40807516 | Eh |
| Virial Ratio | 2.04910844 | |
| Dispersion correction | -0.256047301 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 194.09894 | -194.26512 | -0.16617 |
| y | -152.42536 | 150.96041 | -1.46495 |
| z | -69.93685 | 70.12857 | 0.19172 |
| μ [Debye] | 3.77903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.48244169 | Eh |
| CPCM Dielectric | -0.02626892 | Eh |
| Nuclear Repulsion | 8474.62394572 | Eh |
| Dispersion correction | -0.256047301 | Eh |
Report data
This HTML file
