GENERAL INFO
| Title: | /Catalytic_cycle/MgMg Int2_MgMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216055 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IMg2N4O5 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | Mg2 | 3.012791 |
| Mg1 | N17 | 2.175102 |
| Mg1 | N9 | 2.170613 |
| Mg1 | O53 | 2.100582 |
| Mg1 | O24 | 2.039763 |
| Mg1 | O3 | 2.036213 |
| Mg2 | N37 | 2.182669 |
| Mg2 | N29 | 2.178813 |
| Mg2 | O24 | 2.098520 |
| Mg2 | O3 | 2.083431 |
| Mg2 | O62 | 1.941306 |
| O3 | C4 | 1.334415 |
| C4 | C5 | 1.430430 |
| C4 | C42 | 1.430127 |
| C5 | C6 | 1.507095 |
| C5 | C45 | 1.407390 |
| C6 | N9 | 1.486279 |
| C6 | H8 | 1.112874 |
| C6 | H7 | 1.112622 |
| N9 | C11 | 1.476739 |
| N9 | H10 | 1.034541 |
| C11 | C58 | 1.528376 |
| C11 | H13 | 1.114861 |
| C11 | H12 | 1.111433 |
| C14 | C58 | 1.528108 |
| C14 | N17 | 1.477164 |
| C14 | H15 | 1.114856 |
| C14 | H16 | 1.111588 |
| N17 | C19 | 1.483272 |
| N17 | H18 | 1.035144 |
| C19 | C22 | 1.506993 |
| C19 | H21 | 1.112853 |
| C19 | H20 | 1.111230 |
| C22 | C23 | 1.432115 |
| C22 | C47 | 1.408266 |
| C23 | C25 | 1.431565 |
| C23 | O24 | 1.335659 |
| C25 | C26 | 1.505467 |
| C25 | C49 | 1.406485 |
| C26 | N29 | 1.486123 |
| C26 | H27 | 1.113815 |
| C26 | H28 | 1.112799 |
| N29 | C31 | 1.474657 |
| N29 | H30 | 1.033187 |
| C31 | C59 | 1.528264 |
| C31 | H33 | 1.115653 |
| C31 | H32 | 1.111160 |
| C34 | C59 | 1.527970 |
| C34 | N37 | 1.475264 |
| C34 | H35 | 1.115644 |
| C34 | H36 | 1.111149 |
| N37 | C39 | 1.485273 |
| N37 | H38 | 1.033523 |
| C39 | C42 | 1.506463 |
| C39 | H40 | 1.114538 |
| C39 | H41 | 1.112856 |
| C42 | C43 | 1.406957 |
| C43 | C60 | 1.402648 |
| C43 | H44 | 1.102342 |
| C45 | C60 | 1.402026 |
| C45 | H46 | 1.102412 |
| C47 | C61 | 1.401166 |
| C47 | H48 | 1.102442 |
| C49 | C61 | 1.402249 |
| C49 | H50 | 1.102336 |
| O51 | C64 | 1.478028 |
| O51 | C52 | 1.319390 |
| C52 | C54 | 1.504007 |
| C52 | O53 | 1.244129 |
| C54 | H55 | 1.110742 |
| C54 | H56 | 1.105780 |
| C54 | H57 | 1.104451 |
| C58 | H81 | 1.112830 |
| C58 | H80 | 1.109572 |
| C59 | H83 | 1.113135 |
| C59 | H82 | 1.109768 |
| C60 | H79 | 1.100077 |
| C61 | H84 | 1.100040 |
| O62 | C63 | 1.381154 |
| C63 | C64 | 1.574063 |
| C63 | C65 | 1.540205 |
| C63 | H66 | 1.127330 |
| C64 | C67 | 1.530237 |
| C64 | H68 | 1.103732 |
| C65 | C69 | 1.543983 |
| C65 | H70 | 1.113179 |
| C65 | H71 | 1.110029 |
| C67 | C72 | 1.535612 |
| C67 | H73 | 1.111815 |
| C67 | H74 | 1.110366 |
| C69 | C72 | 1.548172 |
| C69 | H76 | 1.111543 |
| C69 | H75 | 1.108359 |
| C72 | H77 | 1.109607 |
| C72 | H78 | 1.109482 |
Solvation input
| CPCM Dielectric | -0.02664087Eh |
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 | -2463.34492859 | Eh |
| Nuclear Repulsion | 6796.24403503 | Eh |
| Electronic Energy | -9259.58896362 | Eh |
| One Electron Energy | -17031.58434731 | Eh |
| Two Electron Energy | 7771.99538369 | Eh |
| Potential Energy | -4731.42393377 | Eh |
| Kinetic Energy | 2268.07900519 | Eh |
| Virial Ratio | 2.08609309 | |
| Dispersion correction | -0.241267540 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 98.47537 | -100.02384 | -1.54846 |
| y | -20.63867 | 20.63938 | 0.00071 |
| z | 218.94273 | -217.15348 | 1.78925 |
| μ [Debye] | 6.01454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2463.34492859 | Eh |
| CPCM Dielectric | -0.02664087 | Eh |
| Nuclear Repulsion | 6796.24403503 | Eh |
| Dispersion correction | -0.241267540 | Eh |
Report data
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