GENERAL INFO
| Title: | /Catalytic_cycle/MgZn Int3_MgZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216041 |
| 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 | 2.827068 |
| Mg1 | N9 | 2.186715 |
| Mg1 | N17 | 2.186322 |
| Mg1 | O24 | 2.023115 |
| Mg1 | O3 | 1.999509 |
| Zn2 | O24 | 2.178423 |
| Zn2 | N37 | 2.169296 |
| Zn2 | N29 | 2.124966 |
| Zn2 | O3 | 2.102228 |
| Zn2 | O62 | 1.910120 |
| O3 | C4 | 1.335746 |
| C4 | C5 | 1.429330 |
| C4 | C42 | 1.427795 |
| C5 | C6 | 1.503340 |
| C5 | C45 | 1.406124 |
| C6 | N9 | 1.494610 |
| C6 | H8 | 1.112926 |
| C6 | H7 | 1.111576 |
| N9 | C11 | 1.482984 |
| N9 | H10 | 1.033859 |
| C11 | C58 | 1.528302 |
| C11 | H13 | 1.113121 |
| C11 | H12 | 1.110744 |
| C14 | C58 | 1.528389 |
| C14 | N17 | 1.482494 |
| C14 | H15 | 1.113233 |
| C14 | H16 | 1.110839 |
| N17 | C19 | 1.491656 |
| N17 | H18 | 1.034297 |
| C19 | C22 | 1.503235 |
| C19 | H20 | 1.113294 |
| C19 | H21 | 1.111795 |
| C22 | C23 | 1.429102 |
| C22 | C47 | 1.406353 |
| C23 | C25 | 1.426514 |
| C23 | O24 | 1.339663 |
| C25 | C26 | 1.503531 |
| C25 | C49 | 1.407076 |
| C26 | N29 | 1.486499 |
| C26 | H27 | 1.112363 |
| C26 | H28 | 1.112338 |
| N29 | C31 | 1.476766 |
| N29 | H30 | 1.035960 |
| C31 | C59 | 1.526213 |
| C31 | H33 | 1.115123 |
| C31 | H32 | 1.111169 |
| C34 | C59 | 1.526426 |
| C34 | N37 | 1.472106 |
| C34 | H35 | 1.115724 |
| C34 | H36 | 1.111253 |
| N37 | C39 | 1.482435 |
| N37 | H38 | 1.033813 |
| C39 | C42 | 1.505089 |
| C39 | H40 | 1.114176 |
| C39 | H41 | 1.113531 |
| C42 | C43 | 1.407545 |
| C43 | C60 | 1.402606 |
| C43 | H44 | 1.102376 |
| C45 | C60 | 1.402293 |
| C45 | H46 | 1.102344 |
| C47 | C61 | 1.402064 |
| C47 | H48 | 1.102279 |
| C49 | C61 | 1.402467 |
| C49 | H50 | 1.102246 |
| O51 | C64 | 1.449787 |
| O51 | C52 | 1.360073 |
| C52 | C54 | 1.504258 |
| C52 | O53 | 1.220721 |
| C54 | H56 | 1.109948 |
| C54 | H57 | 1.105779 |
| C54 | H55 | 1.104697 |
| C58 | H81 | 1.112711 |
| C58 | H80 | 1.109646 |
| C59 | H83 | 1.113197 |
| C59 | H82 | 1.109492 |
| C60 | H79 | 1.100087 |
| C61 | H84 | 1.099999 |
| O62 | C63 | 1.387457 |
| C63 | C65 | 1.543092 |
| C63 | C64 | 1.542412 |
| C63 | H66 | 1.127200 |
| C64 | C67 | 1.525880 |
| C64 | H68 | 1.109247 |
| C65 | C69 | 1.535813 |
| C65 | H71 | 1.111949 |
| C65 | H70 | 1.110874 |
| C67 | C72 | 1.537194 |
| C67 | H73 | 1.113199 |
| C67 | H74 | 1.110336 |
| C69 | C72 | 1.537030 |
| C69 | H76 | 1.114226 |
| C69 | H75 | 1.111010 |
| C72 | H78 | 1.113052 |
| C72 | H77 | 1.110566 |
| C85 | O86 | 1.177286 |
| C85 | O87 | 1.176403 |
Solvation input
| CPCM Dielectric | -0.02756385Eh |
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 | -4231.50082229 | Eh |
| Nuclear Repulsion | 8303.04831009 | Eh |
| Electronic Energy | -12534.54913238 | Eh |
| One Electron Energy | -22503.19042021 | Eh |
| Two Electron Energy | 9968.64128783 | Eh |
| Potential Energy | -8264.95944101 | Eh |
| Kinetic Energy | 4033.45861873 | Eh |
| Virial Ratio | 2.04909985 | |
| Dispersion correction | -0.249311521 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 83.58114 | -83.54455 | 0.03659 |
| y | -202.00481 | 204.46501 | 2.46020 |
| z | 155.31653 | -155.95765 | -0.64112 |
| μ [Debye] | 6.46285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.50082229 | Eh |
| CPCM Dielectric | -0.02756385 | Eh |
| Nuclear Repulsion | 8303.04831009 | Eh |
| Dispersion correction | -0.249311521 | Eh |
Report data
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