GENERAL INFO
| Title: | /Catalytic_cycle/MgZn Int1_MgZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216045 |
| 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 |
|---|---|---|
| Mg1 | N17 | 2.192155 |
| Mg1 | N9 | 2.183233 |
| Mg1 | O24 | 2.071427 |
| Mg1 | O3 | 2.057843 |
| Mg1 | O53 | 1.990417 |
| Zn2 | O62 | 2.189328 |
| Zn2 | N37 | 2.125507 |
| Zn2 | N29 | 2.121222 |
| Zn2 | O24 | 2.117140 |
| Zn2 | O3 | 2.085439 |
| O3 | C4 | 1.336260 |
| C4 | C5 | 1.430989 |
| C4 | C42 | 1.429984 |
| C5 | C6 | 1.503190 |
| C5 | C45 | 1.405456 |
| C6 | N9 | 1.486867 |
| C6 | H8 | 1.113956 |
| C6 | H7 | 1.112706 |
| N9 | C11 | 1.473983 |
| N9 | H10 | 1.033577 |
| C11 | C58 | 1.527089 |
| C11 | H13 | 1.115791 |
| C11 | H12 | 1.111062 |
| C14 | C58 | 1.526895 |
| C14 | N17 | 1.475493 |
| C14 | H15 | 1.115766 |
| C14 | H16 | 1.110895 |
| N17 | C19 | 1.484491 |
| N17 | H18 | 1.033880 |
| C19 | C22 | 1.504605 |
| C19 | H21 | 1.113191 |
| C19 | H20 | 1.112669 |
| C22 | C23 | 1.431564 |
| C22 | C47 | 1.406718 |
| C23 | C25 | 1.430593 |
| C23 | O24 | 1.338252 |
| C25 | C26 | 1.503695 |
| C25 | C49 | 1.407858 |
| C26 | N29 | 1.482543 |
| C26 | H28 | 1.112516 |
| C26 | H27 | 1.109632 |
| N29 | C31 | 1.476871 |
| N29 | H30 | 1.034733 |
| C31 | C59 | 1.526213 |
| C31 | H33 | 1.114253 |
| C31 | H32 | 1.110951 |
| C34 | C59 | 1.525867 |
| C34 | N37 | 1.476948 |
| C34 | H35 | 1.114230 |
| C34 | H36 | 1.110851 |
| N37 | C39 | 1.482518 |
| N37 | H38 | 1.034296 |
| C39 | C42 | 1.503821 |
| C39 | H41 | 1.112664 |
| C39 | H40 | 1.110478 |
| C42 | C43 | 1.408685 |
| C43 | C60 | 1.400394 |
| C43 | H44 | 1.102432 |
| C45 | C60 | 1.402657 |
| C45 | H46 | 1.102295 |
| C47 | C61 | 1.401900 |
| C47 | H48 | 1.102301 |
| C49 | C61 | 1.400391 |
| C49 | H50 | 1.102364 |
| O51 | C52 | 1.246653 |
| C52 | C54 | 1.529213 |
| C52 | O53 | 1.299509 |
| C54 | H55 | 1.110438 |
| C54 | H57 | 1.109357 |
| C54 | H56 | 1.106111 |
| C58 | H81 | 1.113277 |
| C58 | H80 | 1.109788 |
| C59 | H83 | 1.112653 |
| C59 | H82 | 1.109372 |
| C60 | H79 | 1.100042 |
| C61 | H84 | 1.099991 |
| O62 | C64 | 1.473829 |
| O62 | C63 | 1.472319 |
| C63 | C65 | 1.517514 |
| C63 | C64 | 1.478813 |
| C63 | H66 | 1.103335 |
| C64 | C67 | 1.508657 |
| C64 | H68 | 1.104729 |
| C65 | C69 | 1.540001 |
| C65 | H71 | 1.112422 |
| C65 | H70 | 1.109570 |
| C67 | C72 | 1.535746 |
| C67 | H73 | 1.112582 |
| C67 | H74 | 1.111291 |
| C69 | C72 | 1.535081 |
| C69 | H76 | 1.112872 |
| C69 | H75 | 1.109598 |
| C72 | H78 | 1.112001 |
| C72 | H77 | 1.109384 |
Solvation input
| CPCM Dielectric | -0.02774450Eh |
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 | -4042.82701223 | Eh |
| Nuclear Repulsion | 7597.88969382 | Eh |
| Electronic Energy | -11640.71670605 | Eh |
| One Electron Energy | -20837.21240885 | Eh |
| Two Electron Energy | 9196.49570280 | Eh |
| Potential Energy | -7888.29211973 | Eh |
| Kinetic Energy | 3845.46510750 | Eh |
| Virial Ratio | 2.05132329 | |
| Dispersion correction | -0.239204573 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 81.26682 | -79.00519 | 2.26162 |
| y | -21.79029 | 22.57262 | 0.78233 |
| z | 223.55527 | -223.73306 | -0.17779 |
| μ [Debye] | 6.09957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4042.82701223 | Eh |
| CPCM Dielectric | -0.0277445 | Eh |
| Nuclear Repulsion | 7597.88969382 | Eh |
| Dispersion correction | -0.239204573 | Eh |
Report data
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