GENERAL INFO
| Title: | Spiromesifen_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346986 |
| 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 | 1.354987 |
| O1 | C5 | 1.423014 |
| O2 | C16 | 1.376533 |
| O2 | C10 | 1.348424 |
| O3 | C12 | 1.192981 |
| O4 | C16 | 1.189166 |
| C5 | C10 | 1.491507 |
| C5 | C7 | 1.550367 |
| C5 | C6 | 1.539696 |
| C6 | H29 | 1.089570 |
| C6 | H28 | 1.093082 |
| C6 | C8 | 1.523999 |
| C7 | H30 | 1.090602 |
| C7 | H31 | 1.090466 |
| C7 | C9 | 1.531520 |
| C8 | H32 | 1.090229 |
| C8 | C9 | 1.525643 |
| C8 | H33 | 1.092790 |
| C9 | H35 | 1.093090 |
| C9 | H34 | 1.090054 |
| C10 | C11 | 1.329760 |
| C11 | C12 | 1.477292 |
| C11 | C13 | 1.468687 |
| C13 | C17 | 1.400938 |
| C13 | C18 | 1.397916 |
| C14 | C20 | 1.529187 |
| C14 | C21 | 1.530235 |
| C14 | C19 | 1.531905 |
| C14 | C15 | 1.533552 |
| C15 | H36 | 1.095754 |
| C15 | C16 | 1.500305 |
| C15 | H37 | 1.096665 |
| C17 | C22 | 1.386555 |
| C17 | C25 | 1.499252 |
| C18 | C26 | 1.503228 |
| C18 | C23 | 1.391727 |
| C19 | H38 | 1.091122 |
| C19 | H40 | 1.092255 |
| C19 | H39 | 1.092471 |
| C20 | H42 | 1.091426 |
| C20 | H41 | 1.088156 |
| C20 | H43 | 1.092785 |
| C21 | H44 | 1.092392 |
| C21 | H46 | 1.088555 |
| C21 | H45 | 1.091671 |
| C22 | H47 | 1.084631 |
| C22 | C24 | 1.390263 |
| C23 | H48 | 1.084581 |
| C23 | C24 | 1.386434 |
| C24 | C27 | 1.500519 |
| C25 | H49 | 1.090131 |
| C25 | H50 | 1.090539 |
| C25 | H51 | 1.089091 |
| C26 | H53 | 1.089272 |
| C26 | H52 | 1.091733 |
| C26 | H54 | 1.090032 |
| C27 | H56 | 1.089324 |
| C27 | H57 | 1.090541 |
| C27 | H55 | 1.091493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57582812 | Eh |
| Nuclear Repulsion | 2705.26017538 | Eh |
| Electronic Energy | -3900.83600351 | Eh |
| One Electron Energy | -7004.22016346 | Eh |
| Two Electron Energy | 3103.38415996 | Eh |
| Potential Energy | -2385.82365871 | Eh |
| Kinetic Energy | 1190.24783058 | Eh |
| Virial Ratio | 2.00447638 | |
| Dispersion correction | -0.034738764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.00731 | -13.68618 | 0.32113 |
| y | 23.69992 | -21.63699 | 2.06293 |
| z | -3.71122 | 2.79526 | -0.91596 |
| μ [Debye] | 5.79496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57582812 | Eh |
| Final Single Point Energy | -1195.61056689 | |
| Nuclear Repulsion | 2705.26017538 | Eh |
| Dispersion correction | -0.034738764 | Eh |
Report data
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