GENERAL INFO
| Title: | Methoprene_CONF469_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349775 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.397365 |
| O1 | C7 | 1.419337 |
| O2 | C20 | 1.434434 |
| O2 | C19 | 1.338059 |
| O3 | C19 | 1.206051 |
| C4 | H23 | 1.093270 |
| C4 | C6 | 1.525667 |
| C4 | H24 | 1.091595 |
| C4 | C5 | 1.524260 |
| C5 | H26 | 1.095369 |
| C5 | H25 | 1.094851 |
| C5 | C7 | 1.533108 |
| C6 | C8 | 1.531862 |
| C6 | H27 | 1.095639 |
| C6 | H28 | 1.095569 |
| C7 | C10 | 1.530702 |
| C7 | C11 | 1.530639 |
| C8 | H29 | 1.097094 |
| C8 | C12 | 1.524720 |
| C8 | C9 | 1.536723 |
| C9 | H31 | 1.096435 |
| C9 | H30 | 1.093319 |
| C9 | C13 | 1.491328 |
| C10 | H32 | 1.090762 |
| C10 | H34 | 1.090406 |
| C10 | H33 | 1.091267 |
| C11 | H37 | 1.091282 |
| C11 | H35 | 1.091051 |
| C11 | H36 | 1.090667 |
| C12 | H38 | 1.091214 |
| C12 | H39 | 1.091492 |
| C12 | H40 | 1.090182 |
| C13 | C15 | 1.335346 |
| C13 | H41 | 1.086671 |
| C14 | H42 | 1.089906 |
| C14 | H44 | 1.096189 |
| C14 | H43 | 1.096090 |
| C15 | H45 | 1.086418 |
| C15 | C16 | 1.461292 |
| C16 | C17 | 1.497006 |
| C16 | C18 | 1.347489 |
| C17 | H46 | 1.091606 |
| C17 | H48 | 1.082442 |
| C17 | H47 | 1.091719 |
| C18 | H49 | 1.083810 |
| C18 | C19 | 1.471497 |
| C20 | C21 | 1.518582 |
| C20 | H50 | 1.093258 |
| C20 | C22 | 1.516020 |
| C21 | H51 | 1.091062 |
| C21 | H52 | 1.090632 |
| C21 | H53 | 1.088556 |
| C22 | H54 | 1.090825 |
| C22 | H55 | 1.090012 |
| C22 | H56 | 1.089807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26869553 | Eh |
| Nuclear Repulsion | 1741.06413465 | Eh |
| Electronic Energy | -2711.33283018 | Eh |
| One Electron Energy | -4774.26208401 | Eh |
| Two Electron Energy | 2062.92925383 | Eh |
| Potential Energy | -1935.91539364 | Eh |
| Kinetic Energy | 965.64669811 | Eh |
| Virial Ratio | 2.00478643 | |
| Dispersion correction | -0.023519324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.88012 | 22.11254 | -0.76758 |
| y | 13.64310 | -12.81526 | 0.82784 |
| z | 5.38763 | -4.97639 | 0.41124 |
| μ [Debye] | 3.05399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26869553 | Eh |
| Final Single Point Energy | -970.29221486 | |
| Nuclear Repulsion | 1741.06413465 | Eh |
| Dispersion correction | -0.023519324 | Eh |
Report data
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