GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg TS1_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216011 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IMgN4O5Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N9 | 2.120558 |
| Zn1 | N17 | 2.111304 |
| Zn1 | O24 | 2.105620 |
| Zn1 | O3 | 2.098654 |
| Zn1 | O53 | 2.015635 |
| Mg2 | N29 | 2.171402 |
| Mg2 | N37 | 2.170591 |
| Mg2 | O62 | 2.049753 |
| Mg2 | O3 | 2.048849 |
| Mg2 | O24 | 2.048679 |
| O3 | C4 | 1.333625 |
| C4 | C42 | 1.431492 |
| C4 | C5 | 1.428402 |
| C5 | C6 | 1.504483 |
| C5 | C45 | 1.407015 |
| C6 | N9 | 1.484514 |
| C6 | H8 | 1.112872 |
| C6 | H7 | 1.112537 |
| N9 | C11 | 1.475807 |
| N9 | H10 | 1.035167 |
| C11 | C58 | 1.526043 |
| C11 | H13 | 1.114682 |
| C11 | H12 | 1.110881 |
| C14 | C58 | 1.526202 |
| C14 | N17 | 1.475511 |
| C14 | H15 | 1.114646 |
| C14 | H16 | 1.110884 |
| N17 | C19 | 1.484002 |
| N17 | H18 | 1.035286 |
| C19 | C22 | 1.503469 |
| C19 | H20 | 1.112338 |
| C19 | H21 | 1.112286 |
| C22 | C23 | 1.429674 |
| C22 | C47 | 1.406881 |
| C23 | C25 | 1.432668 |
| C23 | O24 | 1.335367 |
| C25 | C26 | 1.507104 |
| C25 | C49 | 1.407158 |
| C26 | N29 | 1.483933 |
| C26 | H28 | 1.112822 |
| C26 | H27 | 1.112573 |
| N29 | C31 | 1.476194 |
| N29 | H30 | 1.034621 |
| C31 | C59 | 1.528286 |
| C31 | H33 | 1.115094 |
| C31 | H32 | 1.111447 |
| C34 | C59 | 1.528502 |
| C34 | N37 | 1.475871 |
| C34 | H35 | 1.115155 |
| C34 | H36 | 1.111353 |
| N37 | C39 | 1.485467 |
| N37 | H38 | 1.034174 |
| C39 | C42 | 1.506839 |
| C39 | H40 | 1.113160 |
| C39 | H41 | 1.112666 |
| C42 | C43 | 1.406691 |
| C43 | C60 | 1.402518 |
| C43 | H44 | 1.102324 |
| C45 | C60 | 1.401839 |
| C45 | H46 | 1.102369 |
| C47 | C61 | 1.401235 |
| C47 | H48 | 1.102357 |
| C49 | C61 | 1.401803 |
| C49 | H50 | 1.102308 |
| O51 | C52 | 1.261222 |
| C52 | C54 | 1.526098 |
| C52 | O53 | 1.285463 |
| C54 | H55 | 1.110670 |
| C54 | H57 | 1.108021 |
| C54 | H56 | 1.105678 |
| C58 | H81 | 1.112929 |
| C58 | H80 | 1.109454 |
| C59 | H83 | 1.112914 |
| C59 | H82 | 1.109634 |
| C60 | H79 | 1.100004 |
| C61 | H84 | 1.099956 |
| O62 | C63 | 1.432121 |
| C63 | C65 | 1.533314 |
| C63 | C64 | 1.473983 |
| C63 | H66 | 1.108807 |
| C64 | C67 | 1.497273 |
| C64 | H68 | 1.089539 |
| C65 | C69 | 1.541341 |
| C65 | H71 | 1.111420 |
| C65 | H70 | 1.109795 |
| C67 | C72 | 1.536565 |
| C67 | H73 | 1.111908 |
| C67 | H74 | 1.110666 |
| C69 | C72 | 1.534385 |
| C69 | H76 | 1.112529 |
| C69 | H75 | 1.109999 |
| C72 | H78 | 1.110366 |
| C72 | H77 | 1.109717 |
Solvation input
| CPCM Dielectric | -0.02614202Eh |
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 | -4042.79658524 | Eh |
| Nuclear Repulsion | 7611.75991625 | Eh |
| Electronic Energy | -11654.55650149 | Eh |
| One Electron Energy | -20865.26659245 | Eh |
| Two Electron Energy | 9210.71009097 | Eh |
| Potential Energy | -7888.21446485 | Eh |
| Kinetic Energy | 3845.41787961 | Eh |
| Virial Ratio | 2.05132829 | |
| Dispersion correction | -0.241855635 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.33461 | -97.37810 | -0.04349 |
| y | -23.09288 | 22.94345 | -0.14943 |
| z | 221.28917 | -220.48184 | 0.80733 |
| μ [Debye] | 2.08985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4042.79658524 | Eh |
| Final Single Point Energy | -4043.03844087 | |
| CPCM Dielectric | -0.02614202 | Eh |
| Nuclear Repulsion | 7611.75991625 | Eh |
| Dispersion correction | -0.241855635 | Eh |
Report data
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