GENERAL INFO
| Title: | /Catalytic_cycle/ZnZn TS1_ZnZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215985 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IN4O5Zn2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N9 | 2.119881 |
| Zn1 | N17 | 2.110887 |
| Zn1 | O24 | 2.089172 |
| Zn1 | O3 | 2.081118 |
| Zn1 | O53 | 2.018211 |
| Zn2 | N37 | 2.109142 |
| Zn2 | N29 | 2.108790 |
| Zn2 | O3 | 2.104600 |
| Zn2 | O24 | 2.100408 |
| Zn2 | O62 | 2.033868 |
| O3 | C4 | 1.333179 |
| C4 | C42 | 1.430923 |
| C4 | C5 | 1.430262 |
| C5 | C6 | 1.504545 |
| C5 | C45 | 1.406595 |
| C6 | N9 | 1.483289 |
| C6 | H8 | 1.112903 |
| C6 | H7 | 1.112732 |
| N9 | C11 | 1.475326 |
| N9 | H10 | 1.035052 |
| C11 | C58 | 1.526298 |
| C11 | H13 | 1.114820 |
| C11 | H12 | 1.110860 |
| C14 | C58 | 1.526555 |
| C14 | N17 | 1.474911 |
| C14 | H15 | 1.114798 |
| C14 | H16 | 1.110890 |
| N17 | C19 | 1.482562 |
| N17 | H18 | 1.035286 |
| C19 | C22 | 1.503506 |
| C19 | H21 | 1.112496 |
| C19 | H20 | 1.112275 |
| C22 | C23 | 1.431711 |
| C22 | C47 | 1.406306 |
| C23 | C25 | 1.432325 |
| C23 | O24 | 1.334622 |
| C25 | C26 | 1.505356 |
| C25 | C49 | 1.407302 |
| C26 | N29 | 1.482135 |
| C26 | H27 | 1.112743 |
| C26 | H28 | 1.112567 |
| N29 | C31 | 1.475645 |
| N29 | H30 | 1.036044 |
| C31 | C59 | 1.526543 |
| C31 | H33 | 1.114586 |
| C31 | H32 | 1.111442 |
| C34 | C59 | 1.526602 |
| C34 | N37 | 1.475248 |
| C34 | H35 | 1.114707 |
| C34 | H36 | 1.111311 |
| N37 | C39 | 1.484459 |
| N37 | H38 | 1.035139 |
| C39 | C42 | 1.504882 |
| C39 | H40 | 1.112981 |
| C39 | H41 | 1.112354 |
| C42 | C43 | 1.406715 |
| C43 | C60 | 1.401712 |
| C43 | H44 | 1.102344 |
| C45 | C60 | 1.401867 |
| C45 | H46 | 1.102371 |
| C47 | C61 | 1.401277 |
| C47 | H48 | 1.102349 |
| C49 | C61 | 1.400911 |
| C49 | H50 | 1.102343 |
| O51 | C52 | 1.259888 |
| C52 | C54 | 1.527227 |
| C52 | O53 | 1.285617 |
| C54 | H55 | 1.110875 |
| C54 | H57 | 1.107897 |
| C54 | H56 | 1.105862 |
| C58 | H81 | 1.112878 |
| C58 | H80 | 1.109499 |
| C59 | H83 | 1.112812 |
| C59 | H82 | 1.109417 |
| C60 | H79 | 1.099955 |
| C61 | H84 | 1.099900 |
| O62 | C63 | 1.441928 |
| C63 | C65 | 1.530879 |
| C63 | C64 | 1.470508 |
| C63 | H66 | 1.106801 |
| C64 | C67 | 1.496013 |
| C64 | H68 | 1.091027 |
| C65 | C69 | 1.540549 |
| C65 | H71 | 1.111546 |
| C65 | H70 | 1.109669 |
| C67 | C72 | 1.536699 |
| C67 | H73 | 1.111796 |
| C67 | H74 | 1.110688 |
| C69 | C72 | 1.534363 |
| C69 | H76 | 1.112348 |
| C69 | H75 | 1.109893 |
| C72 | H78 | 1.110675 |
| C72 | H77 | 1.109607 |
Solvation input
| CPCM Dielectric | -0.02708558Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| 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 | -5622.27703803 | Eh |
| Nuclear Repulsion | 8511.94724341 | Eh |
| Electronic Energy | -14134.22428144 | Eh |
| One Electron Energy | -24868.49885583 | Eh |
| Two Electron Energy | 10734.27457439 | Eh |
| Potential Energy | -11045.08061962 | Eh |
| Kinetic Energy | 5422.80358160 | Eh |
| Virial Ratio | 2.03678419 | |
| Dispersion correction | -0.242648096 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.37281 | -94.92868 | 0.44413 |
| y | -25.64693 | 25.49852 | -0.14840 |
| z | 223.88832 | -223.10497 | 0.78335 |
| μ [Debye] | 2.31975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5622.27703803 | Eh |
| Final Single Point Energy | -5622.51968612 | |
| CPCM Dielectric | -0.02708558 | Eh |
| Nuclear Repulsion | 8511.94724341 | Eh |
| Dispersion correction | -0.242648096 | Eh |
Report data
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