GENERAL INFO
| Title: | Spiromesifen_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346981 |
| 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 | 1.352114 |
| O1 | C5 | 1.422474 |
| O2 | C16 | 1.366242 |
| O2 | C10 | 1.356493 |
| O3 | C12 | 1.192487 |
| O4 | C16 | 1.192703 |
| C5 | C6 | 1.549306 |
| C5 | C10 | 1.495161 |
| C5 | C7 | 1.543054 |
| C6 | C8 | 1.529305 |
| C6 | H28 | 1.089373 |
| C6 | H29 | 1.090753 |
| C7 | H30 | 1.089872 |
| C7 | H31 | 1.093081 |
| C7 | C9 | 1.524474 |
| C8 | H33 | 1.090017 |
| C8 | H32 | 1.093451 |
| C8 | C9 | 1.525394 |
| C9 | H35 | 1.090223 |
| C9 | H34 | 1.092677 |
| C10 | C11 | 1.327452 |
| C11 | C12 | 1.479899 |
| C11 | C13 | 1.468725 |
| C13 | C18 | 1.397044 |
| C13 | C17 | 1.399483 |
| C14 | C21 | 1.529653 |
| C14 | C19 | 1.528542 |
| C14 | C20 | 1.527559 |
| C14 | C15 | 1.548315 |
| C15 | C16 | 1.500185 |
| C15 | H37 | 1.092290 |
| C15 | H36 | 1.091927 |
| C17 | C22 | 1.387697 |
| C17 | C25 | 1.499418 |
| C18 | C26 | 1.502110 |
| C18 | C23 | 1.390536 |
| C19 | H39 | 1.089998 |
| C19 | H38 | 1.091250 |
| C19 | H40 | 1.091279 |
| C20 | H42 | 1.091303 |
| C20 | H41 | 1.092067 |
| C20 | H43 | 1.090143 |
| C21 | H46 | 1.091813 |
| C21 | H44 | 1.091092 |
| C21 | H45 | 1.091970 |
| C22 | H47 | 1.084617 |
| C22 | C24 | 1.390047 |
| C23 | H48 | 1.084376 |
| C23 | C24 | 1.387296 |
| C24 | C27 | 1.500699 |
| C25 | H49 | 1.088968 |
| C25 | H50 | 1.088933 |
| C25 | H51 | 1.091099 |
| C26 | H54 | 1.089198 |
| C26 | H53 | 1.091374 |
| C26 | H52 | 1.090840 |
| C27 | H55 | 1.091441 |
| C27 | H56 | 1.089339 |
| C27 | H57 | 1.090495 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57648518 | Eh |
| Nuclear Repulsion | 2717.55575994 | Eh |
| Electronic Energy | -3913.13224512 | Eh |
| One Electron Energy | -7028.77961563 | Eh |
| Two Electron Energy | 3115.64737051 | Eh |
| Potential Energy | -2385.83204771 | Eh |
| Kinetic Energy | 1190.25556253 | Eh |
| Virial Ratio | 2.00447040 | |
| Dispersion correction | -0.035617965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.03768 | -13.70822 | 0.32945 |
| y | 21.77177 | -19.57858 | 2.19319 |
| z | -4.49213 | 3.80512 | -0.68701 |
| μ [Debye] | 5.90146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57648518 | Eh |
| Final Single Point Energy | -1195.61210315 | |
| Nuclear Repulsion | 2717.55575994 | Eh |
| Dispersion correction | -0.035617965 | Eh |
Report data
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