GENERAL INFO
| Title: | Spiromesifen_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346978 |
| 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 | 1.351927 |
| O1 | C5 | 1.423496 |
| O2 | C16 | 1.366311 |
| O2 | C10 | 1.356468 |
| O3 | C12 | 1.192615 |
| O4 | C16 | 1.192719 |
| C5 | C7 | 1.529226 |
| C5 | C10 | 1.492300 |
| C5 | C6 | 1.527533 |
| C6 | C8 | 1.530839 |
| C6 | H28 | 1.092666 |
| C6 | H29 | 1.089697 |
| C7 | C9 | 1.538366 |
| C7 | H31 | 1.092012 |
| C7 | H30 | 1.090284 |
| C8 | H32 | 1.089628 |
| C8 | C9 | 1.546072 |
| C8 | H33 | 1.089773 |
| C9 | H35 | 1.089828 |
| C9 | H34 | 1.089175 |
| C10 | C11 | 1.327976 |
| C11 | C12 | 1.479655 |
| C11 | C13 | 1.469093 |
| C13 | C17 | 1.399761 |
| C13 | C18 | 1.396855 |
| C14 | C21 | 1.529955 |
| C14 | C19 | 1.528543 |
| C14 | C20 | 1.527099 |
| C14 | C15 | 1.548828 |
| C15 | H36 | 1.092334 |
| C15 | H37 | 1.092000 |
| C15 | C16 | 1.499959 |
| C17 | C25 | 1.499719 |
| C17 | C22 | 1.387868 |
| C18 | C26 | 1.502144 |
| C18 | C23 | 1.390554 |
| C19 | H40 | 1.091190 |
| C19 | H38 | 1.091265 |
| C19 | H39 | 1.090500 |
| C20 | H43 | 1.091350 |
| C20 | H42 | 1.092023 |
| C20 | H41 | 1.089402 |
| C21 | H46 | 1.091714 |
| C21 | H44 | 1.091124 |
| C21 | H45 | 1.092078 |
| C22 | H47 | 1.084649 |
| C22 | C24 | 1.390078 |
| C23 | H48 | 1.084320 |
| C23 | C24 | 1.387316 |
| C24 | C27 | 1.500757 |
| C25 | H51 | 1.089053 |
| C25 | H49 | 1.089203 |
| C25 | H50 | 1.091137 |
| C26 | H54 | 1.089154 |
| C26 | H53 | 1.091278 |
| C26 | H52 | 1.090858 |
| C27 | H55 | 1.089287 |
| C27 | H56 | 1.090482 |
| C27 | H57 | 1.091423 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57670838 | Eh |
| Nuclear Repulsion | 2717.20659072 | Eh |
| Electronic Energy | -3912.78329910 | Eh |
| One Electron Energy | -7028.12868326 | Eh |
| Two Electron Energy | 3115.34538415 | Eh |
| Potential Energy | -2385.83404731 | Eh |
| Kinetic Energy | 1190.25733893 | Eh |
| Virial Ratio | 2.00446909 | |
| Dispersion correction | -0.035788634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.43313 | -13.97574 | 0.45739 |
| y | 19.62563 | -17.51501 | 2.11062 |
| z | -3.89425 | 3.22651 | -0.66774 |
| μ [Debye] | 5.74571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57670838 | Eh |
| Final Single Point Energy | -1195.61249702 | |
| Nuclear Repulsion | 2717.20659072 | Eh |
| Dispersion correction | -0.035788634 | Eh |
Report data
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