GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg Int6b_ZnMg_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216017 |
| 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 | 2.999042 |
| Mg1 | O87 | 2.213502 |
| Mg1 | N17 | 2.173283 |
| Mg1 | N9 | 2.169697 |
| Mg1 | O24 | 2.048846 |
| Mg1 | O3 | 2.037148 |
| Zn2 | N37 | 2.147275 |
| Zn2 | O24 | 2.128477 |
| Zn2 | O3 | 2.123556 |
| Zn2 | N29 | 2.119093 |
| Zn2 | O53 | 1.986711 |
| O3 | C4 | 1.337780 |
| C4 | C5 | 1.433657 |
| C4 | C42 | 1.430006 |
| C5 | C6 | 1.504800 |
| C5 | C45 | 1.406914 |
| C6 | N9 | 1.487189 |
| C6 | H7 | 1.112547 |
| C6 | H8 | 1.110660 |
| N9 | C11 | 1.477501 |
| N9 | H10 | 1.033719 |
| C11 | C58 | 1.528562 |
| C11 | H13 | 1.114616 |
| C11 | H12 | 1.110878 |
| C14 | C58 | 1.528470 |
| C14 | N17 | 1.477846 |
| C14 | H15 | 1.114616 |
| C14 | H16 | 1.110893 |
| N17 | C19 | 1.485486 |
| N17 | H18 | 1.033939 |
| C19 | C22 | 1.504950 |
| C19 | H21 | 1.112667 |
| C19 | H20 | 1.109499 |
| C22 | C23 | 1.433565 |
| C22 | C47 | 1.407756 |
| C23 | C25 | 1.429753 |
| C23 | O24 | 1.343330 |
| C25 | C26 | 1.501679 |
| C25 | C49 | 1.407816 |
| C26 | N29 | 1.484850 |
| C26 | H27 | 1.114344 |
| C26 | H28 | 1.113104 |
| N29 | C31 | 1.474704 |
| N29 | H30 | 1.035882 |
| C31 | C59 | 1.524607 |
| C31 | H33 | 1.115125 |
| C31 | H32 | 1.111383 |
| C34 | C59 | 1.524472 |
| C34 | N37 | 1.473317 |
| C34 | H35 | 1.115461 |
| C34 | H36 | 1.111127 |
| N37 | C39 | 1.482468 |
| N37 | H38 | 1.034844 |
| C39 | C42 | 1.502634 |
| C39 | H41 | 1.113315 |
| C39 | H40 | 1.111792 |
| C42 | C43 | 1.407672 |
| C43 | C60 | 1.400850 |
| C43 | H44 | 1.102459 |
| C45 | C60 | 1.401373 |
| C45 | H46 | 1.102407 |
| C47 | C61 | 1.400449 |
| C47 | H48 | 1.102317 |
| C49 | C61 | 1.400192 |
| C49 | H50 | 1.102298 |
| O51 | C52 | 1.246969 |
| C52 | C54 | 1.528666 |
| C52 | O53 | 1.298370 |
| C54 | H56 | 1.110293 |
| C54 | H57 | 1.108885 |
| C54 | H55 | 1.105784 |
| C58 | H81 | 1.112741 |
| C58 | H80 | 1.109697 |
| C59 | H83 | 1.113089 |
| C59 | H82 | 1.109510 |
| C60 | H79 | 1.100067 |
| C61 | H84 | 1.100078 |
| O62 | C63 | 1.465764 |
| O62 | C85 | 1.333252 |
| C63 | C64 | 1.552313 |
| C63 | C65 | 1.524812 |
| C63 | H66 | 1.104186 |
| C64 | C67 | 1.515384 |
| C64 | O86 | 1.470420 |
| C64 | H68 | 1.108619 |
| C65 | C69 | 1.534310 |
| C65 | H70 | 1.111026 |
| C65 | H71 | 1.109110 |
| C67 | C72 | 1.544883 |
| C67 | H73 | 1.110645 |
| C67 | H74 | 1.108473 |
| C69 | C72 | 1.551241 |
| C69 | H75 | 1.111600 |
| C69 | H76 | 1.108428 |
| C72 | H77 | 1.109245 |
| C72 | H78 | 1.108653 |
| C85 | O86 | 1.332367 |
| C85 | O87 | 1.231331 |
Solvation input
| CPCM Dielectric | -0.02667290Eh |
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 | -4231.52476086 | Eh |
| Nuclear Repulsion | 8410.79785883 | Eh |
| Electronic Energy | -12642.32261970 | Eh |
| One Electron Energy | -22719.82428268 | Eh |
| Two Electron Energy | 10077.50166298 | Eh |
| Potential Energy | -8264.98285941 | Eh |
| Kinetic Energy | 4033.45809855 | Eh |
| Virial Ratio | 2.04910592 | |
| Dispersion correction | -0.248345299 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 196.61945 | -194.68965 | 1.92980 |
| y | -164.75690 | 164.33479 | -0.42212 |
| z | -68.47087 | 68.06400 | -0.40688 |
| μ [Debye] | 5.12653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4231.52476086 | Eh |
| CPCM Dielectric | -0.0266729 | Eh |
| Nuclear Repulsion | 8410.79785883 | Eh |
| Dispersion correction | -0.248345299 | Eh |
Report data
This HTML file
