GENERAL INFO
| Title: | /Catalytic_cycle/MgZn TS1_MgZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216038 |
| 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 | N9 | 2.180788 |
| Mg1 | N17 | 2.173668 |
| Mg1 | O24 | 2.043795 |
| Mg1 | O3 | 2.036352 |
| Mg1 | O53 | 2.005328 |
| Zn2 | O3 | 2.127290 |
| Zn2 | O24 | 2.117440 |
| Zn2 | N29 | 2.114292 |
| Zn2 | N37 | 2.110451 |
| Zn2 | O62 | 2.029888 |
| O3 | C4 | 1.334198 |
| C4 | C5 | 1.431038 |
| C4 | C42 | 1.429124 |
| C5 | C6 | 1.506558 |
| C5 | C45 | 1.406658 |
| C6 | N9 | 1.484433 |
| C6 | H8 | 1.113373 |
| C6 | H7 | 1.112936 |
| N9 | C11 | 1.475760 |
| N9 | H10 | 1.034506 |
| C11 | C58 | 1.527860 |
| C11 | H13 | 1.115353 |
| C11 | H12 | 1.111292 |
| C14 | C58 | 1.528065 |
| C14 | N17 | 1.475265 |
| C14 | H15 | 1.115323 |
| C14 | H16 | 1.111305 |
| N17 | C19 | 1.484374 |
| N17 | H18 | 1.034427 |
| C19 | C22 | 1.505644 |
| C19 | H20 | 1.113080 |
| C19 | H21 | 1.112688 |
| C22 | C23 | 1.431986 |
| C22 | C47 | 1.406295 |
| C23 | C25 | 1.429915 |
| C23 | O24 | 1.335237 |
| C25 | C26 | 1.504933 |
| C25 | C49 | 1.407663 |
| C26 | N29 | 1.483285 |
| C26 | H27 | 1.112775 |
| C26 | H28 | 1.112468 |
| N29 | C31 | 1.475909 |
| N29 | H30 | 1.035908 |
| C31 | C59 | 1.526120 |
| C31 | H33 | 1.114544 |
| C31 | H32 | 1.111376 |
| C34 | C59 | 1.526226 |
| C34 | N37 | 1.475623 |
| C34 | H35 | 1.114613 |
| C34 | H36 | 1.111263 |
| N37 | C39 | 1.485333 |
| N37 | H38 | 1.035310 |
| C39 | C42 | 1.504597 |
| C39 | H40 | 1.112836 |
| C39 | H41 | 1.112209 |
| C42 | C43 | 1.407121 |
| C43 | C60 | 1.401600 |
| C43 | H44 | 1.102335 |
| C45 | C60 | 1.402472 |
| C45 | H46 | 1.102346 |
| C47 | C61 | 1.402127 |
| C47 | H48 | 1.102318 |
| C49 | C61 | 1.401040 |
| C49 | H50 | 1.102328 |
| O51 | C52 | 1.260513 |
| C52 | C54 | 1.526519 |
| C52 | O53 | 1.283487 |
| C54 | H55 | 1.110312 |
| C54 | H57 | 1.108762 |
| C54 | H56 | 1.105648 |
| C58 | H81 | 1.112983 |
| C58 | H80 | 1.109695 |
| C59 | H83 | 1.112889 |
| C59 | H82 | 1.109384 |
| C60 | H79 | 1.100007 |
| C61 | H84 | 1.099964 |
| O62 | C63 | 1.444043 |
| C63 | C65 | 1.530831 |
| C63 | C64 | 1.470777 |
| C63 | H66 | 1.106448 |
| C64 | C67 | 1.495847 |
| C64 | H68 | 1.092951 |
| C65 | C69 | 1.540387 |
| C65 | H71 | 1.111563 |
| C65 | H70 | 1.109639 |
| C67 | C72 | 1.536515 |
| C67 | H73 | 1.112024 |
| C67 | H74 | 1.110501 |
| C69 | C72 | 1.534086 |
| C69 | H76 | 1.112321 |
| C69 | H75 | 1.109880 |
| C72 | H78 | 1.110798 |
| C72 | H77 | 1.109593 |
Solvation input
| CPCM Dielectric | -0.02629249Eh |
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 | -4042.80289148 | Eh |
| Nuclear Repulsion | 7603.60323794 | Eh |
| Electronic Energy | -11646.40612942 | Eh |
| One Electron Energy | -20848.93896058 | Eh |
| Two Electron Energy | 9202.53283116 | Eh |
| Potential Energy | -7888.21867062 | Eh |
| Kinetic Energy | 3845.41577914 | Eh |
| Virial Ratio | 2.05133050 | |
| Dispersion correction | -0.241244334 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 93.70686 | -93.03298 | 0.67388 |
| y | -20.12686 | 20.03776 | -0.08911 |
| z | 223.17423 | -222.58894 | 0.58530 |
| μ [Debye] | 2.28002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4042.80289148 | Eh |
| Final Single Point Energy | -4043.04413581 | |
| CPCM Dielectric | -0.02629249 | Eh |
| Nuclear Repulsion | 7603.60323794 | Eh |
| Dispersion correction | -0.241244334 | Eh |
Report data
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