GENERAL INFO
| Title: | /Catalytic_cycle/ZnZn Int1_ZnZn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215993 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C30H43IN4O5Zn2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N9 | 2.140278 |
| Zn1 | N17 | 2.137990 |
| Zn1 | O24 | 2.119156 |
| Zn1 | O3 | 2.114051 |
| Zn1 | O53 | 1.987888 |
| Zn2 | O62 | 2.179536 |
| Zn2 | N37 | 2.125870 |
| Zn2 | N29 | 2.124992 |
| Zn2 | O24 | 2.086387 |
| Zn2 | O3 | 2.081890 |
| O3 | C4 | 1.335868 |
| C4 | C42 | 1.432883 |
| C4 | C5 | 1.431496 |
| C5 | C6 | 1.502718 |
| C5 | C45 | 1.406081 |
| C6 | N9 | 1.481632 |
| C6 | H7 | 1.113085 |
| C6 | H8 | 1.112757 |
| N9 | C11 | 1.473200 |
| N9 | H10 | 1.034099 |
| C11 | C58 | 1.525761 |
| C11 | H13 | 1.115632 |
| C11 | H12 | 1.110277 |
| C14 | C58 | 1.525817 |
| C14 | N17 | 1.473337 |
| C14 | H15 | 1.115603 |
| C14 | H16 | 1.110281 |
| N17 | C19 | 1.481597 |
| N17 | H18 | 1.034314 |
| C19 | C22 | 1.502506 |
| C19 | H21 | 1.113069 |
| C19 | H20 | 1.112683 |
| C22 | C23 | 1.431567 |
| C22 | C47 | 1.406229 |
| C23 | C25 | 1.432876 |
| C23 | O24 | 1.336531 |
| C25 | C26 | 1.503859 |
| C25 | C49 | 1.407651 |
| C26 | N29 | 1.480797 |
| C26 | H28 | 1.112808 |
| C26 | H27 | 1.109288 |
| N29 | C31 | 1.476260 |
| N29 | H30 | 1.034639 |
| C31 | C59 | 1.526335 |
| C31 | H33 | 1.114441 |
| C31 | H32 | 1.110880 |
| C34 | C59 | 1.526198 |
| C34 | N37 | 1.476546 |
| C34 | H35 | 1.114403 |
| C34 | H36 | 1.110848 |
| N37 | C39 | 1.480926 |
| N37 | H38 | 1.034471 |
| C39 | C42 | 1.503996 |
| C39 | H41 | 1.112822 |
| C39 | H40 | 1.109623 |
| C42 | C43 | 1.407806 |
| C43 | C60 | 1.400482 |
| C43 | H44 | 1.102417 |
| C45 | C60 | 1.401374 |
| C45 | H46 | 1.102334 |
| C47 | C61 | 1.401246 |
| C47 | H48 | 1.102341 |
| C49 | C61 | 1.400428 |
| C49 | H50 | 1.102410 |
| O51 | C52 | 1.240395 |
| C52 | C54 | 1.528546 |
| C52 | O53 | 1.305645 |
| C54 | H55 | 1.109874 |
| C54 | H57 | 1.109597 |
| C54 | H56 | 1.106007 |
| C58 | H81 | 1.113091 |
| C58 | H80 | 1.109654 |
| C59 | H83 | 1.112606 |
| C59 | H82 | 1.109407 |
| C60 | H79 | 1.099944 |
| C61 | H84 | 1.099933 |
| O62 | C63 | 1.478418 |
| O62 | C64 | 1.473998 |
| C63 | C65 | 1.516876 |
| C63 | C64 | 1.473891 |
| C63 | H66 | 1.102064 |
| C64 | C67 | 1.508389 |
| C64 | H68 | 1.101741 |
| C65 | C69 | 1.540252 |
| C65 | H71 | 1.112339 |
| C65 | H70 | 1.109537 |
| C67 | C72 | 1.535994 |
| C67 | H73 | 1.112876 |
| C67 | H74 | 1.111477 |
| C69 | C72 | 1.535284 |
| C69 | H76 | 1.112844 |
| C69 | H75 | 1.109648 |
| C72 | H78 | 1.111972 |
| C72 | H77 | 1.109424 |
Solvation input
| CPCM Dielectric | -0.02604942Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| 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 | -5622.30437585 | Eh |
| Nuclear Repulsion | 8485.30946292 | Eh |
| Electronic Energy | -14107.61383877 | Eh |
| One Electron Energy | -24815.46860330 | Eh |
| Two Electron Energy | 10707.85476452 | Eh |
| Potential Energy | -11045.15951864 | Eh |
| Kinetic Energy | 5422.85514279 | Eh |
| Virial Ratio | 2.03677938 | |
| Dispersion correction | -0.240028845 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 84.63901 | -82.83435 | 1.80466 |
| y | -22.92881 | 22.89003 | -0.03877 |
| z | 220.33112 | -220.28037 | 0.05074 |
| μ [Debye] | 4.58995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5622.30437585 | Eh |
| Final Single Point Energy | -5622.54440469 | |
| CPCM Dielectric | -0.02604942 | Eh |
| Nuclear Repulsion | 8485.30946292 | Eh |
| Dispersion correction | -0.240028845 | Eh |
Report data
This HTML file
