GENERAL INFO
| Title: | /Catalytic_cycle/MgZn Int4_MgZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216039 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C31H43IMgN4O7Zn |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | I88 | 2.823312 |
| Mg1 | N9 | 2.187243 |
| Mg1 | N17 | 2.182693 |
| Mg1 | O24 | 2.032473 |
| Mg1 | O3 | 2.007787 |
| Zn2 | O3 | 2.147106 |
| Zn2 | N37 | 2.132578 |
| Zn2 | O24 | 2.132015 |
| Zn2 | N29 | 2.118268 |
| Zn2 | O87 | 1.964825 |
| O3 | C4 | 1.337726 |
| C4 | C5 | 1.430410 |
| C4 | C42 | 1.428916 |
| C5 | C6 | 1.503491 |
| C5 | C45 | 1.406366 |
| C6 | N9 | 1.493515 |
| C6 | H8 | 1.113492 |
| C6 | H7 | 1.111592 |
| N9 | C11 | 1.484114 |
| N9 | H10 | 1.033911 |
| C11 | C58 | 1.527681 |
| C11 | H13 | 1.112866 |
| C11 | H12 | 1.110633 |
| C14 | C58 | 1.528597 |
| C14 | N17 | 1.482062 |
| C14 | H15 | 1.113227 |
| C14 | H16 | 1.110831 |
| N17 | C19 | 1.493242 |
| N17 | H18 | 1.034173 |
| C19 | C22 | 1.503100 |
| C19 | H20 | 1.112952 |
| C19 | H21 | 1.111565 |
| C22 | C23 | 1.428949 |
| C22 | C47 | 1.406104 |
| C23 | C25 | 1.425494 |
| C23 | O24 | 1.342531 |
| C25 | C26 | 1.502858 |
| C25 | C49 | 1.407901 |
| C26 | N29 | 1.484265 |
| C26 | H28 | 1.112885 |
| C26 | H27 | 1.110475 |
| N29 | C31 | 1.478581 |
| N29 | H30 | 1.037118 |
| C31 | C59 | 1.524392 |
| C31 | H33 | 1.114504 |
| C31 | H32 | 1.107725 |
| C34 | C59 | 1.526221 |
| C34 | N37 | 1.474917 |
| C34 | H35 | 1.114997 |
| C34 | H36 | 1.110732 |
| N37 | C39 | 1.482216 |
| N37 | H38 | 1.034245 |
| C39 | C42 | 1.505827 |
| C39 | H41 | 1.112844 |
| C39 | H40 | 1.112035 |
| C42 | C43 | 1.407737 |
| C43 | C60 | 1.402051 |
| C43 | H44 | 1.102273 |
| C45 | C60 | 1.401747 |
| C45 | H46 | 1.102295 |
| C47 | C61 | 1.401950 |
| C47 | H48 | 1.102174 |
| C49 | C61 | 1.402001 |
| C49 | H50 | 1.102187 |
| O51 | C64 | 1.449106 |
| O51 | C52 | 1.366307 |
| C52 | C54 | 1.506850 |
| C52 | O53 | 1.217064 |
| C54 | H56 | 1.110069 |
| C54 | H57 | 1.106479 |
| C54 | H55 | 1.104243 |
| C58 | H81 | 1.112705 |
| C58 | H80 | 1.109637 |
| C59 | H83 | 1.113311 |
| C59 | H82 | 1.109443 |
| C60 | H79 | 1.099973 |
| C61 | H84 | 1.099986 |
| O62 | C63 | 1.439184 |
| O62 | C85 | 1.410005 |
| C63 | C64 | 1.534970 |
| C63 | C65 | 1.532059 |
| C63 | H66 | 1.113203 |
| C64 | C67 | 1.527939 |
| C64 | H68 | 1.106394 |
| C65 | C69 | 1.537641 |
| C65 | H70 | 1.110144 |
| C65 | H71 | 1.108866 |
| C67 | C72 | 1.538196 |
| C67 | H73 | 1.112745 |
| C67 | H74 | 1.108956 |
| C69 | C72 | 1.537586 |
| C69 | H76 | 1.113766 |
| C69 | H75 | 1.110105 |
| C72 | H78 | 1.112546 |
| C72 | H77 | 1.110059 |
| C85 | O87 | 1.288573 |
| C85 | O86 | 1.227477 |
Solvation input
| CPCM Dielectric | -0.03451994Eh |
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 | -4231.51537595 | Eh |
| Nuclear Repulsion | 8122.85616047 | Eh |
| Electronic Energy | -12354.37153643 | Eh |
| One Electron Energy | -22142.07766197 | Eh |
| Two Electron Energy | 9787.70612554 | Eh |
| Potential Energy | -8264.94618968 | Eh |
| Kinetic Energy | 4033.43081372 | Eh |
| Virial Ratio | 2.04911069 | |
| Dispersion correction | -0.242810299 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 92.20834 | -92.17988 | 0.02846 |
| y | -210.86438 | 214.26895 | 3.40457 |
| z | 151.84824 | -153.15577 | -1.30753 |
| μ [Debye] | 9.27025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.51537595 | Eh |
| CPCM Dielectric | -0.03451994 | Eh |
| Nuclear Repulsion | 8122.85616047 | Eh |
| Dispersion correction | -0.242810299 | Eh |
Report data
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