GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg Int3_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216027 |
| 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 |
|---|---|---|
| Zn1 | I88 | 2.651930 |
| Zn1 | N9 | 2.157873 |
| Zn1 | N17 | 2.156237 |
| Zn1 | O24 | 2.090079 |
| Zn1 | O3 | 2.054145 |
| Mg2 | N37 | 2.229287 |
| Mg2 | N29 | 2.204696 |
| Mg2 | O24 | 2.077971 |
| Mg2 | O3 | 2.043830 |
| Mg2 | O62 | 1.906650 |
| O3 | C4 | 1.336013 |
| C4 | C42 | 1.427478 |
| C4 | C5 | 1.425589 |
| C5 | C6 | 1.499797 |
| C5 | C45 | 1.405583 |
| C6 | N9 | 1.493876 |
| C6 | H7 | 1.112436 |
| C6 | H8 | 1.112129 |
| N9 | C11 | 1.478417 |
| N9 | H10 | 1.033382 |
| C11 | C58 | 1.528458 |
| C11 | H13 | 1.114292 |
| C11 | H12 | 1.111073 |
| C14 | C58 | 1.528503 |
| C14 | N17 | 1.478398 |
| C14 | H15 | 1.114414 |
| C14 | H16 | 1.111189 |
| N17 | C19 | 1.490326 |
| N17 | H18 | 1.033933 |
| C19 | C22 | 1.499826 |
| C19 | H21 | 1.112695 |
| C19 | H20 | 1.112592 |
| C22 | C23 | 1.425964 |
| C22 | C47 | 1.405706 |
| C23 | C25 | 1.426663 |
| C23 | O24 | 1.338442 |
| C25 | C26 | 1.504065 |
| C25 | C49 | 1.406035 |
| C26 | N29 | 1.484855 |
| C26 | H28 | 1.113949 |
| C26 | H27 | 1.113113 |
| N29 | C31 | 1.472597 |
| N29 | H30 | 1.035218 |
| C31 | C59 | 1.527893 |
| C31 | H33 | 1.117271 |
| C31 | H32 | 1.111658 |
| C34 | C59 | 1.528274 |
| C34 | N37 | 1.470422 |
| C34 | H35 | 1.117428 |
| C34 | H36 | 1.111475 |
| N37 | C39 | 1.484367 |
| N37 | H38 | 1.033608 |
| C39 | C42 | 1.505459 |
| C39 | H40 | 1.115749 |
| C39 | H41 | 1.114565 |
| C42 | C43 | 1.406518 |
| C43 | C60 | 1.402659 |
| C43 | H44 | 1.102218 |
| C45 | C60 | 1.401122 |
| C45 | H46 | 1.102438 |
| C47 | C61 | 1.400793 |
| C47 | H48 | 1.102357 |
| C49 | C61 | 1.402448 |
| C49 | H50 | 1.102129 |
| O51 | C64 | 1.451649 |
| O51 | C52 | 1.360946 |
| C52 | C54 | 1.508084 |
| C52 | O53 | 1.218863 |
| C54 | H56 | 1.109305 |
| C54 | H57 | 1.105031 |
| C54 | H55 | 1.104588 |
| C58 | H81 | 1.112483 |
| C58 | H80 | 1.109834 |
| C59 | H83 | 1.113484 |
| C59 | H82 | 1.109959 |
| C60 | H79 | 1.099605 |
| C61 | H84 | 1.099506 |
| O62 | C63 | 1.375036 |
| C63 | C65 | 1.544842 |
| C63 | C64 | 1.542934 |
| C63 | H66 | 1.132814 |
| C64 | C67 | 1.527404 |
| C64 | H68 | 1.108763 |
| C65 | C69 | 1.535403 |
| C65 | H71 | 1.111840 |
| C65 | H70 | 1.111492 |
| C67 | C72 | 1.537251 |
| C67 | H73 | 1.113115 |
| C67 | H74 | 1.110013 |
| C69 | C72 | 1.537465 |
| C69 | H76 | 1.114309 |
| C69 | H75 | 1.110957 |
| C72 | H78 | 1.112840 |
| C72 | H77 | 1.110607 |
| C85 | O87 | 1.176503 |
| C85 | O86 | 1.175384 |
Solvation input
| CPCM Dielectric | -0.02431817Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 2.1000 |
| 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 | -4231.51003774 | Eh |
| Nuclear Repulsion | 8256.41153864 | Eh |
| Electronic Energy | -12487.92157638 | Eh |
| One Electron Energy | -22409.38651931 | Eh |
| Two Electron Energy | 9921.46494292 | Eh |
| Potential Energy | -8265.03384080 | Eh |
| Kinetic Energy | 4033.52380306 | Eh |
| Virial Ratio | 2.04908518 | |
| Dispersion correction | -0.249539045 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -227.49335 | 230.30100 | 2.80764 |
| y | 25.43096 | -26.74191 | -1.31094 |
| z | 152.78106 | -153.31044 | -0.52938 |
| μ [Debye] | 7.99018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.51003774 | Eh |
| Final Single Point Energy | -4231.75957679 | |
| CPCM Dielectric | -0.02431817 | Eh |
| Nuclear Repulsion | 8256.41153864 | Eh |
| Dispersion correction | -0.249539045 | Eh |
Report data
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