GENERAL INFO
| Title: | /Catalytic_cycle/MgMg cat_MgMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216059 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C24H33IMg2N4O4 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | Mg2 | 2.879661 |
| Mg1 | N9 | 2.199600 |
| Mg1 | N17 | 2.199070 |
| Mg1 | O53 | 2.061549 |
| Mg1 | O24 | 2.051006 |
| Mg1 | O3 | 2.049092 |
| Mg2 | N29 | 2.200833 |
| Mg2 | N37 | 2.199882 |
| Mg2 | O51 | 2.059996 |
| Mg2 | O3 | 2.050098 |
| Mg2 | O24 | 2.049704 |
| O3 | C4 | 1.324800 |
| C4 | C5 | 1.429597 |
| C4 | C42 | 1.429564 |
| C5 | C6 | 1.505055 |
| C5 | C45 | 1.406608 |
| C6 | N9 | 1.487459 |
| C6 | H8 | 1.114059 |
| C6 | H7 | 1.112760 |
| N9 | C11 | 1.477582 |
| N9 | H10 | 1.036701 |
| C11 | C54 | 1.524870 |
| C11 | H13 | 1.115115 |
| C11 | H12 | 1.112039 |
| C14 | C54 | 1.524900 |
| C14 | N17 | 1.477523 |
| C14 | H15 | 1.115108 |
| C14 | H16 | 1.112045 |
| N17 | C19 | 1.487467 |
| N17 | H18 | 1.036669 |
| C19 | C22 | 1.505007 |
| C19 | H20 | 1.114029 |
| C19 | H21 | 1.112746 |
| C22 | C23 | 1.429590 |
| C22 | C47 | 1.406589 |
| C23 | C25 | 1.429547 |
| C23 | O24 | 1.324773 |
| C25 | C26 | 1.505021 |
| C25 | C49 | 1.406619 |
| C26 | N29 | 1.487609 |
| C26 | H27 | 1.114097 |
| C26 | H28 | 1.112764 |
| N29 | C31 | 1.477652 |
| N29 | H30 | 1.036733 |
| C31 | C55 | 1.524854 |
| C31 | H33 | 1.115101 |
| C31 | H32 | 1.112016 |
| C34 | C55 | 1.524869 |
| C34 | N37 | 1.477557 |
| C34 | H35 | 1.115086 |
| C34 | H36 | 1.112022 |
| N37 | C39 | 1.487690 |
| N37 | H38 | 1.036623 |
| C39 | C42 | 1.504978 |
| C39 | H40 | 1.114036 |
| C39 | H41 | 1.112717 |
| C42 | C43 | 1.406579 |
| C43 | C56 | 1.403359 |
| C43 | H44 | 1.102550 |
| C45 | C56 | 1.403387 |
| C45 | H46 | 1.102561 |
| C47 | C57 | 1.403389 |
| C47 | H48 | 1.102562 |
| C49 | C57 | 1.403358 |
| C49 | H50 | 1.102538 |
| O51 | C52 | 1.278982 |
| C52 | C64 | 1.520242 |
| C52 | O53 | 1.278692 |
| C54 | H60 | 1.113547 |
| C54 | H63 | 1.109500 |
| C55 | H58 | 1.113559 |
| C55 | H62 | 1.109478 |
| C56 | H59 | 1.100056 |
| C57 | H61 | 1.100065 |
| C64 | H65 | 1.111276 |
| C64 | H67 | 1.106557 |
| C64 | H66 | 1.106322 |
Solvation input
| CPCM Dielectric | -0.02944518Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| 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 | -2153.36556796 | Eh |
| Nuclear Repulsion | 5024.07002971 | Eh |
| Electronic Energy | -7177.43559767 | Eh |
| One Electron Energy | -13073.44329702 | Eh |
| Two Electron Energy | 5896.00769936 | Eh |
| Potential Energy | -4113.05717436 | Eh |
| Kinetic Energy | 1959.69160640 | Eh |
| Virial Ratio | 2.09882880 | |
| Dispersion correction | -0.190321231 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48783 | -0.44434 | 0.04348 |
| y | 49.40740 | -49.03441 | 0.37299 |
| z | 172.42606 | -171.05452 | 1.37154 |
| μ [Debye] | 3.61447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2153.36556796 | Eh |
| CPCM Dielectric | -0.02944518 | Eh |
| Nuclear Repulsion | 5024.07002971 | Eh |
| Dispersion correction | -0.190321231 | Eh |
Report data
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