GENERAL INFO
| Title: | Spiromesifen_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346985 |
| 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 | 1.354446 |
| O1 | C5 | 1.422940 |
| O2 | C10 | 1.348139 |
| O2 | C16 | 1.377217 |
| O3 | C12 | 1.193114 |
| O4 | C16 | 1.189003 |
| C5 | C10 | 1.489377 |
| C5 | C7 | 1.527863 |
| C5 | C6 | 1.527658 |
| C6 | H29 | 1.090155 |
| C6 | C8 | 1.532211 |
| C6 | H28 | 1.092801 |
| C7 | H31 | 1.092427 |
| C7 | C9 | 1.536149 |
| C7 | H30 | 1.090572 |
| C8 | H32 | 1.089807 |
| C8 | C9 | 1.547418 |
| C8 | H33 | 1.089757 |
| C9 | H35 | 1.090237 |
| C9 | H34 | 1.089852 |
| C10 | C11 | 1.330746 |
| C11 | C13 | 1.468749 |
| C11 | C12 | 1.477345 |
| C13 | C18 | 1.397646 |
| C13 | C17 | 1.400698 |
| C14 | C20 | 1.529182 |
| C14 | C21 | 1.530256 |
| C14 | C19 | 1.531934 |
| C14 | C15 | 1.533725 |
| C15 | H36 | 1.095539 |
| C15 | C16 | 1.500512 |
| C15 | H37 | 1.096784 |
| C17 | C22 | 1.386624 |
| C17 | C25 | 1.499304 |
| C18 | C26 | 1.503158 |
| C18 | C23 | 1.391688 |
| C19 | H38 | 1.091052 |
| C19 | H40 | 1.092204 |
| C19 | H39 | 1.092443 |
| C20 | H42 | 1.091618 |
| C20 | H43 | 1.092856 |
| C20 | H41 | 1.088114 |
| C21 | H46 | 1.088714 |
| C21 | H45 | 1.091876 |
| C21 | H44 | 1.092665 |
| C22 | H47 | 1.084644 |
| C22 | C24 | 1.390437 |
| C23 | H48 | 1.084560 |
| C23 | C24 | 1.386444 |
| C24 | C27 | 1.500498 |
| C25 | H49 | 1.090019 |
| C25 | H50 | 1.090499 |
| C25 | H51 | 1.089106 |
| C26 | H54 | 1.089244 |
| C26 | H53 | 1.091749 |
| C26 | H52 | 1.090110 |
| C27 | H55 | 1.090569 |
| C27 | H56 | 1.091478 |
| C27 | H57 | 1.089313 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57603676 | Eh |
| Nuclear Repulsion | 2704.55323656 | Eh |
| Electronic Energy | -3900.12927332 | Eh |
| One Electron Energy | -7002.85219787 | Eh |
| Two Electron Energy | 3102.72292455 | Eh |
| Potential Energy | -2385.82391010 | Eh |
| Kinetic Energy | 1190.24787333 | Eh |
| Virial Ratio | 2.00447652 | |
| Dispersion correction | -0.034909091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.20628 | -13.82442 | 0.38187 |
| y | 21.94254 | -19.91622 | 2.02632 |
| z | -3.06318 | 2.18356 | -0.87962 |
| μ [Debye] | 5.69812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57603676 | Eh |
| Final Single Point Energy | -1195.61094585 | |
| Nuclear Repulsion | 2704.55323656 | Eh |
| Dispersion correction | -0.034909091 | Eh |
Report data
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