GENERAL INFO
| Title: | Spiromesifen_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346953 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H30O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.341455 |
| O1 | C5 | 1.431147 |
| O2 | C16 | 1.364014 |
| O2 | C10 | 1.347870 |
| O3 | C12 | 1.206418 |
| O4 | C16 | 1.197706 |
| C5 | C10 | 1.493779 |
| C5 | C6 | 1.546751 |
| C5 | C7 | 1.542305 |
| C6 | H28 | 1.090054 |
| C6 | H29 | 1.091267 |
| C6 | C8 | 1.526344 |
| C7 | H30 | 1.089767 |
| C7 | H31 | 1.092223 |
| C7 | C9 | 1.525602 |
| C8 | H33 | 1.089783 |
| C8 | H32 | 1.092976 |
| C8 | C9 | 1.523815 |
| C9 | H35 | 1.089845 |
| C9 | H34 | 1.092934 |
| C10 | C11 | 1.334227 |
| C11 | C12 | 1.467400 |
| C11 | C13 | 1.469979 |
| C13 | C17 | 1.397691 |
| C13 | C18 | 1.401517 |
| C14 | C19 | 1.526959 |
| C14 | C21 | 1.528964 |
| C14 | C20 | 1.527463 |
| C14 | C15 | 1.550747 |
| C15 | H37 | 1.092876 |
| C15 | C16 | 1.495725 |
| C15 | H36 | 1.090498 |
| C17 | C25 | 1.499789 |
| C17 | C22 | 1.392129 |
| C18 | C23 | 1.389284 |
| C18 | C26 | 1.500152 |
| C19 | H40 | 1.091517 |
| C19 | H39 | 1.091584 |
| C19 | H38 | 1.089146 |
| C20 | H43 | 1.091994 |
| C20 | H42 | 1.092444 |
| C20 | H41 | 1.091482 |
| C21 | H45 | 1.091965 |
| C21 | H44 | 1.091750 |
| C21 | H46 | 1.091570 |
| C22 | H47 | 1.084278 |
| C22 | C24 | 1.388858 |
| C23 | H48 | 1.084662 |
| C23 | C24 | 1.392359 |
| C24 | C27 | 1.499546 |
| C25 | H51 | 1.089706 |
| C25 | H50 | 1.088974 |
| C25 | H49 | 1.091847 |
| C26 | H53 | 1.089145 |
| C26 | H52 | 1.089897 |
| C26 | H54 | 1.091086 |
| C27 | H57 | 1.089261 |
| C27 | H56 | 1.090317 |
| C27 | H55 | 1.091697 |
Solvation input
| CPCM Dielectric | -0.04171472Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.58836025 | Eh |
| Nuclear Repulsion | 2717.19095561 | Eh |
| Electronic Energy | -3912.77931586 | Eh |
| One Electron Energy | -7028.47809724 | Eh |
| Two Electron Energy | 3115.69878139 | Eh |
| Potential Energy | -2385.79273566 | Eh |
| Kinetic Energy | 1190.20437541 | Eh |
| Virial Ratio | 2.00452358 | |
| Dispersion correction | -0.035522434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.75511 | -10.77439 | -0.01928 |
| y | 23.10560 | -19.34989 | 3.75571 |
| z | 7.34210 | -6.42620 | 0.91590 |
| μ [Debye] | 9.82614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.58836025 | Eh |
| Final Single Point Energy | -1195.62388268 | |
| CPCM Dielectric | -0.04171472 | Eh |
| Nuclear Repulsion | 2717.19095561 | Eh |
| Dispersion correction | -0.035522434 | Eh |
Report data
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