GENERAL INFO
| Title: | Spiromesifen_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346992 |
| 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 | 1.352200 |
| O1 | C5 | 1.422401 |
| O2 | C16 | 1.365513 |
| O2 | C10 | 1.357253 |
| O3 | C12 | 1.192507 |
| O4 | C16 | 1.193146 |
| C5 | C6 | 1.548043 |
| C5 | C10 | 1.495637 |
| C5 | C7 | 1.546988 |
| C6 | C8 | 1.527094 |
| C6 | H28 | 1.089383 |
| C6 | H29 | 1.091546 |
| C7 | H30 | 1.089769 |
| C7 | H31 | 1.092683 |
| C7 | C9 | 1.526211 |
| C8 | H32 | 1.093725 |
| C8 | H33 | 1.090130 |
| C8 | C9 | 1.525351 |
| C9 | H35 | 1.090264 |
| C9 | H34 | 1.092868 |
| C10 | C11 | 1.327192 |
| C11 | C12 | 1.479997 |
| C11 | C13 | 1.468982 |
| C13 | C17 | 1.399059 |
| C13 | C18 | 1.397666 |
| C14 | C21 | 1.528231 |
| C14 | C19 | 1.527399 |
| C14 | C20 | 1.529765 |
| C14 | C15 | 1.547782 |
| C15 | H36 | 1.091235 |
| C15 | C16 | 1.500522 |
| C15 | H37 | 1.093699 |
| C17 | C22 | 1.388459 |
| C17 | C25 | 1.499767 |
| C18 | C26 | 1.501610 |
| C18 | C23 | 1.389565 |
| C19 | H40 | 1.091160 |
| C19 | H38 | 1.092240 |
| C19 | H39 | 1.090742 |
| C20 | H43 | 1.092063 |
| C20 | H42 | 1.091974 |
| C20 | H41 | 1.091165 |
| C21 | H45 | 1.091348 |
| C21 | H46 | 1.091884 |
| C21 | H44 | 1.088399 |
| C22 | H47 | 1.084561 |
| C22 | C24 | 1.389556 |
| C23 | C24 | 1.387954 |
| C23 | H48 | 1.084417 |
| C24 | C27 | 1.500852 |
| C25 | H49 | 1.089216 |
| C25 | H50 | 1.089456 |
| C25 | H51 | 1.091266 |
| C26 | H52 | 1.089199 |
| C26 | H54 | 1.091398 |
| C26 | H53 | 1.090793 |
| C27 | H55 | 1.089469 |
| C27 | H57 | 1.091757 |
| C27 | H56 | 1.090131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57636645 | Eh |
| Nuclear Repulsion | 2719.51301588 | Eh |
| Electronic Energy | -3915.08938233 | Eh |
| One Electron Energy | -7032.70186050 | Eh |
| Two Electron Energy | 3117.61247817 | Eh |
| Potential Energy | -2385.82721427 | Eh |
| Kinetic Energy | 1190.25084782 | Eh |
| Virial Ratio | 2.00447428 | |
| Dispersion correction | -0.035786166 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.38158 | -14.05931 | 0.32227 |
| y | 21.91075 | -19.79741 | 2.11334 |
| z | -4.54186 | 3.68655 | -0.85531 |
| μ [Debye] | 5.85255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57636645 | Eh |
| Final Single Point Energy | -1195.61215262 | |
| Nuclear Repulsion | 2719.51301588 | Eh |
| Dispersion correction | -0.035786166 | Eh |
Report data
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