GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg Int1_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216031 |
| 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 | O24 | 2.137260 |
| Zn1 | N9 | 2.136959 |
| Zn1 | O3 | 2.135851 |
| Zn1 | N17 | 2.135778 |
| Zn1 | O53 | 1.987667 |
| Mg2 | I85 | 3.082565 |
| Mg2 | N37 | 2.182329 |
| Mg2 | N29 | 2.181975 |
| Mg2 | O62 | 2.120171 |
| Mg2 | O24 | 2.033092 |
| Mg2 | O3 | 2.031708 |
| O3 | C4 | 1.336892 |
| C4 | C42 | 1.433375 |
| C4 | C5 | 1.430082 |
| C5 | C6 | 1.502916 |
| C5 | C45 | 1.406566 |
| C6 | N9 | 1.482863 |
| C6 | H7 | 1.112880 |
| C6 | H8 | 1.112669 |
| N9 | C11 | 1.473766 |
| N9 | H10 | 1.034361 |
| C11 | C58 | 1.525846 |
| C11 | H13 | 1.115489 |
| C11 | H12 | 1.110348 |
| C14 | C58 | 1.525881 |
| C14 | N17 | 1.473703 |
| C14 | H15 | 1.115477 |
| C14 | H16 | 1.110359 |
| N17 | C19 | 1.482634 |
| N17 | H18 | 1.034467 |
| C19 | C22 | 1.502810 |
| C19 | H21 | 1.112891 |
| C19 | H20 | 1.112595 |
| C22 | C23 | 1.430179 |
| C22 | C47 | 1.406670 |
| C23 | C25 | 1.433246 |
| C23 | O24 | 1.336982 |
| C25 | C26 | 1.505645 |
| C25 | C49 | 1.407522 |
| C26 | N29 | 1.482821 |
| C26 | H28 | 1.112902 |
| C26 | H27 | 1.110273 |
| N29 | C31 | 1.476559 |
| N29 | H30 | 1.034791 |
| C31 | C59 | 1.527453 |
| C31 | H33 | 1.114966 |
| C31 | H32 | 1.111394 |
| C34 | C59 | 1.527470 |
| C34 | N37 | 1.476608 |
| C34 | H35 | 1.114956 |
| C34 | H36 | 1.111435 |
| N37 | C39 | 1.482612 |
| N37 | H38 | 1.034591 |
| C39 | C42 | 1.505936 |
| C39 | H41 | 1.112940 |
| C39 | H40 | 1.110297 |
| C42 | C43 | 1.407702 |
| C43 | C60 | 1.401071 |
| C43 | H44 | 1.102386 |
| C45 | C60 | 1.401315 |
| C45 | H46 | 1.102331 |
| C47 | C61 | 1.401261 |
| C47 | H48 | 1.102335 |
| C49 | C61 | 1.401054 |
| C49 | H50 | 1.102382 |
| O51 | C52 | 1.241146 |
| C52 | C54 | 1.528079 |
| C52 | O53 | 1.304966 |
| C54 | H57 | 1.109788 |
| C54 | H55 | 1.109639 |
| C54 | H56 | 1.105991 |
| C58 | H81 | 1.113038 |
| C58 | H80 | 1.109636 |
| C59 | H83 | 1.112713 |
| C59 | H82 | 1.109596 |
| C60 | H79 | 1.099992 |
| C61 | H84 | 1.099976 |
| O62 | C63 | 1.477576 |
| O62 | C64 | 1.473396 |
| C63 | C65 | 1.516753 |
| C63 | C64 | 1.475907 |
| C63 | H66 | 1.102078 |
| C64 | C67 | 1.508287 |
| C64 | H68 | 1.101987 |
| C65 | C69 | 1.540384 |
| C65 | H71 | 1.112024 |
| C65 | H70 | 1.109402 |
| C67 | C72 | 1.535898 |
| C67 | H73 | 1.112788 |
| C67 | H74 | 1.111182 |
| C69 | C72 | 1.535173 |
| C69 | H76 | 1.112775 |
| C69 | H75 | 1.109530 |
| C72 | H78 | 1.111974 |
| C72 | H77 | 1.109318 |
Solvation input
| CPCM Dielectric | -0.02573047Eh |
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 | -4042.82538969 | Eh |
| Nuclear Repulsion | 7568.14868970 | Eh |
| Electronic Energy | -11610.97407939 | Eh |
| One Electron Energy | -20778.23624821 | Eh |
| Two Electron Energy | 9167.26216883 | Eh |
| Potential Energy | -7888.29039532 | Eh |
| Kinetic Energy | 3845.46500563 | Eh |
| Virial Ratio | 2.05132289 | |
| Dispersion correction | -0.238624070 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 89.22211 | -87.48299 | 1.73912 |
| y | -18.64542 | 18.53873 | -0.10669 |
| z | 219.34278 | -218.90186 | 0.44092 |
| μ [Debye] | 4.56841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4042.82538969 | Eh |
| CPCM Dielectric | -0.02573047 | Eh |
| Nuclear Repulsion | 7568.1486897 | Eh |
| Dispersion correction | -0.238624070 | Eh |
Report data
This HTML file
