GENERAL INFO
| Title: | /Catalytic_cycle/MgMg TS1_MgMg |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216049 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IMg2N4O5 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | Mg2 | 3.024267 |
| Mg1 | N9 | 2.178867 |
| Mg1 | N17 | 2.171660 |
| Mg1 | O24 | 2.059676 |
| Mg1 | O3 | 2.054341 |
| Mg1 | O53 | 2.000802 |
| Mg2 | N29 | 2.173033 |
| Mg2 | N37 | 2.167967 |
| Mg2 | O3 | 2.071717 |
| Mg2 | O24 | 2.066525 |
| Mg2 | O62 | 2.045463 |
| O3 | C4 | 1.335579 |
| C4 | C42 | 1.430479 |
| C4 | C5 | 1.429843 |
| C5 | C6 | 1.506661 |
| C5 | C45 | 1.407198 |
| C6 | N9 | 1.484902 |
| C6 | H8 | 1.113401 |
| C6 | H7 | 1.112805 |
| N9 | C11 | 1.476289 |
| N9 | H10 | 1.034607 |
| C11 | C58 | 1.527515 |
| C11 | H13 | 1.115230 |
| C11 | H12 | 1.111332 |
| C14 | C58 | 1.527684 |
| C14 | N17 | 1.475719 |
| C14 | H15 | 1.115195 |
| C14 | H16 | 1.111347 |
| N17 | C19 | 1.485040 |
| N17 | H18 | 1.034404 |
| C19 | C22 | 1.505723 |
| C19 | H20 | 1.113203 |
| C19 | H21 | 1.112545 |
| C22 | C23 | 1.430823 |
| C22 | C47 | 1.406900 |
| C23 | C25 | 1.431251 |
| C23 | O24 | 1.336200 |
| C25 | C26 | 1.506982 |
| C25 | C49 | 1.407635 |
| C26 | N29 | 1.484350 |
| C26 | H27 | 1.112795 |
| C26 | H28 | 1.112766 |
| N29 | C31 | 1.476553 |
| N29 | H30 | 1.034476 |
| C31 | C59 | 1.527901 |
| C31 | H33 | 1.115037 |
| C31 | H32 | 1.111420 |
| C34 | C59 | 1.528131 |
| C34 | N37 | 1.476158 |
| C34 | H35 | 1.115064 |
| C34 | H36 | 1.111324 |
| N37 | C39 | 1.485769 |
| N37 | H38 | 1.034171 |
| C39 | C42 | 1.506717 |
| C39 | H40 | 1.113168 |
| C39 | H41 | 1.112528 |
| C42 | C43 | 1.407195 |
| C43 | C60 | 1.402069 |
| C43 | H44 | 1.102312 |
| C45 | C60 | 1.402135 |
| C45 | H46 | 1.102334 |
| C47 | C61 | 1.401804 |
| C47 | H48 | 1.102323 |
| C49 | C61 | 1.401623 |
| C49 | H50 | 1.102309 |
| O51 | C52 | 1.261721 |
| C52 | C54 | 1.525211 |
| C52 | O53 | 1.283322 |
| C54 | H55 | 1.110205 |
| C54 | H57 | 1.108701 |
| C54 | H56 | 1.105489 |
| C58 | H81 | 1.113035 |
| C58 | H80 | 1.109633 |
| C59 | H83 | 1.112969 |
| C59 | H82 | 1.109576 |
| C60 | H79 | 1.100039 |
| C61 | H84 | 1.100002 |
| O62 | C63 | 1.434283 |
| C63 | C65 | 1.533407 |
| C63 | C64 | 1.474399 |
| C63 | H66 | 1.108145 |
| C64 | C67 | 1.497060 |
| C64 | H68 | 1.092109 |
| C65 | C69 | 1.540923 |
| C65 | H71 | 1.111416 |
| C65 | H70 | 1.109750 |
| C67 | C72 | 1.536466 |
| C67 | H73 | 1.112163 |
| C67 | H74 | 1.110354 |
| C69 | C72 | 1.534004 |
| C69 | H76 | 1.112488 |
| C69 | H75 | 1.109984 |
| C72 | H78 | 1.110512 |
| C72 | H77 | 1.109694 |
Solvation input
| CPCM Dielectric | -0.02457003Eh |
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 | -2461.27111608 | Eh |
| Nuclear Repulsion | 6757.10304465 | Eh |
| Electronic Energy | -9218.37416073 | Eh |
| One Electron Energy | -16949.76538346 | Eh |
| Two Electron Energy | 7731.39122273 | Eh |
| Potential Energy | -4715.43696796 | Eh |
| Kinetic Energy | 2254.16585189 | Eh |
| Virial Ratio | 2.09187668 | |
| Dispersion correction | -0.240153822 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 94.17439 | -94.01637 | 0.15802 |
| y | -22.47862 | 22.37077 | -0.10785 |
| z | 221.33480 | -220.64208 | 0.69271 |
| μ [Debye] | 1.82666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2461.27111608 | Eh |
| CPCM Dielectric | -0.02457003 | Eh |
| Nuclear Repulsion | 6757.10304465 | Eh |
| Zero point vibrational energy | 0.69199474 | Eh |
| Dispersion correction | -0.240153822 | Eh |
Report data
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