GENERAL INFO
| Title: | /Catalytic_cycle/MgMg Int3_MgMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216054 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IMg2N4O7 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | Mg2 | 3.032697 |
| Mg1 | I88 | 2.914432 |
| Mg1 | O87 | 2.315303 |
| Mg1 | N9 | 2.182508 |
| Mg1 | N17 | 2.170842 |
| Mg1 | O3 | 2.048738 |
| Mg1 | O24 | 2.033554 |
| Mg2 | N29 | 2.194991 |
| Mg2 | N37 | 2.187673 |
| Mg2 | O3 | 2.130744 |
| Mg2 | O24 | 2.085444 |
| Mg2 | O62 | 1.918727 |
| O3 | C4 | 1.344494 |
| C4 | C5 | 1.431936 |
| C4 | C42 | 1.430970 |
| C5 | C6 | 1.505351 |
| C5 | C45 | 1.408548 |
| C6 | N9 | 1.484252 |
| C6 | H7 | 1.112427 |
| C6 | H8 | 1.111377 |
| N9 | C11 | 1.479942 |
| N9 | H10 | 1.034829 |
| C11 | C58 | 1.528040 |
| C11 | H13 | 1.114103 |
| C11 | H12 | 1.111053 |
| C14 | C58 | 1.528600 |
| C14 | N17 | 1.478591 |
| C14 | H15 | 1.114182 |
| C14 | H16 | 1.110836 |
| N17 | C19 | 1.488381 |
| N17 | H18 | 1.033869 |
| C19 | C22 | 1.503798 |
| C19 | H21 | 1.112326 |
| C19 | H20 | 1.111006 |
| C22 | C23 | 1.430024 |
| C22 | C47 | 1.407340 |
| C23 | C25 | 1.429800 |
| C23 | O24 | 1.340609 |
| C25 | C26 | 1.503299 |
| C25 | C49 | 1.407130 |
| C26 | N29 | 1.483331 |
| C26 | H27 | 1.114802 |
| C26 | H28 | 1.113270 |
| N29 | C31 | 1.473239 |
| N29 | H30 | 1.032992 |
| C31 | C59 | 1.526623 |
| C31 | H33 | 1.116235 |
| C31 | H32 | 1.110627 |
| C34 | C59 | 1.526606 |
| C34 | N37 | 1.474431 |
| C34 | H35 | 1.115973 |
| C34 | H36 | 1.110663 |
| N37 | C39 | 1.482940 |
| N37 | H38 | 1.033402 |
| C39 | C42 | 1.503984 |
| C39 | H41 | 1.112838 |
| C39 | H40 | 1.112784 |
| C42 | C43 | 1.407113 |
| C43 | C60 | 1.401138 |
| C43 | H44 | 1.102137 |
| C45 | C60 | 1.399962 |
| C45 | H46 | 1.102235 |
| C47 | C61 | 1.400895 |
| C47 | H48 | 1.102267 |
| C49 | C61 | 1.402186 |
| C49 | H50 | 1.102211 |
| O51 | C64 | 1.458565 |
| O51 | C52 | 1.344900 |
| C52 | C54 | 1.507904 |
| C52 | O53 | 1.228278 |
| C54 | H57 | 1.110347 |
| C54 | H56 | 1.105855 |
| C54 | H55 | 1.103159 |
| C58 | H81 | 1.112689 |
| C58 | H80 | 1.109517 |
| C59 | H83 | 1.113401 |
| C59 | H82 | 1.109860 |
| C60 | H79 | 1.099980 |
| C61 | H84 | 1.100085 |
| O62 | C63 | 1.374464 |
| C63 | C65 | 1.550506 |
| C63 | C64 | 1.542544 |
| C63 | H66 | 1.128480 |
| C64 | C67 | 1.532795 |
| C64 | H68 | 1.109633 |
| C65 | C69 | 1.533373 |
| C65 | H71 | 1.113949 |
| C65 | H70 | 1.110376 |
| C67 | C72 | 1.533846 |
| C67 | H73 | 1.112519 |
| C67 | H74 | 1.109185 |
| C69 | C72 | 1.534172 |
| C69 | H76 | 1.113776 |
| C69 | H75 | 1.111216 |
| C72 | H78 | 1.112230 |
| C72 | H77 | 1.110692 |
| C85 | O87 | 1.181073 |
| C85 | O86 | 1.167390 |
Solvation input
| CPCM Dielectric | -0.02357104Eh |
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 | -2652.01997559 | Eh |
| Nuclear Repulsion | 7560.76207065 | Eh |
| Electronic Energy | -10212.78204625 | Eh |
| One Electron Energy | -18816.33515452 | Eh |
| Two Electron Energy | 8603.55310828 | Eh |
| Potential Energy | -5108.09930277 | Eh |
| Kinetic Energy | 2456.07932718 | Eh |
| Virial Ratio | 2.07977782 | |
| Dispersion correction | -0.255166474 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 231.69128 | -232.55152 | -0.86025 |
| y | -11.22758 | 11.60531 | 0.37773 |
| z | 112.00674 | -110.36832 | 1.63842 |
| μ [Debye] | 4.80065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2652.01997559 | Eh |
| CPCM Dielectric | -0.02357104 | Eh |
| Nuclear Repulsion | 7560.76207065 | Eh |
| Dispersion correction | -0.255166474 | Eh |
Report data
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