GENERAL INFO
| Title: | Methoprene_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349849 |
| 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 | 1.399869 |
| O1 | C7 | 1.419338 |
| O2 | C19 | 1.337493 |
| O2 | C20 | 1.434321 |
| O3 | C19 | 1.207978 |
| C4 | H23 | 1.088866 |
| C4 | H24 | 1.094570 |
| C4 | C5 | 1.524486 |
| C4 | C6 | 1.526421 |
| C5 | C7 | 1.534391 |
| C5 | H25 | 1.095112 |
| C5 | H26 | 1.094865 |
| C6 | H28 | 1.096186 |
| C6 | H27 | 1.095238 |
| C6 | C8 | 1.535498 |
| C7 | C10 | 1.530444 |
| C7 | C11 | 1.530363 |
| C8 | C12 | 1.525553 |
| C8 | H29 | 1.097245 |
| C8 | C9 | 1.541047 |
| C9 | H30 | 1.095785 |
| C9 | C13 | 1.489607 |
| C9 | H31 | 1.094773 |
| C10 | H34 | 1.091046 |
| C10 | H33 | 1.091005 |
| C10 | H32 | 1.090613 |
| C11 | H35 | 1.090626 |
| C11 | H37 | 1.091201 |
| C11 | H36 | 1.091099 |
| C12 | H38 | 1.090616 |
| C12 | H39 | 1.092357 |
| C12 | H40 | 1.091315 |
| C13 | H41 | 1.086102 |
| C13 | C15 | 1.335358 |
| C14 | H42 | 1.089433 |
| C14 | H44 | 1.096352 |
| C14 | H43 | 1.096268 |
| C15 | C16 | 1.460382 |
| C15 | H45 | 1.086424 |
| C16 | C18 | 1.347774 |
| C16 | C17 | 1.496063 |
| C17 | H46 | 1.092108 |
| C17 | H48 | 1.091075 |
| C17 | H47 | 1.082388 |
| C18 | H49 | 1.083638 |
| C18 | C19 | 1.468746 |
| C20 | C21 | 1.519499 |
| C20 | H50 | 1.093246 |
| C20 | C22 | 1.515957 |
| C21 | H51 | 1.091066 |
| C21 | H53 | 1.088506 |
| C21 | H52 | 1.090637 |
| C22 | H55 | 1.090820 |
| C22 | H54 | 1.089753 |
| C22 | H56 | 1.089945 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26740062 | Eh |
| Nuclear Repulsion | 1930.97340562 | Eh |
| Electronic Energy | -2901.24080624 | Eh |
| One Electron Energy | -5154.46384836 | Eh |
| Two Electron Energy | 2253.22304211 | Eh |
| Potential Energy | -1935.91005705 | Eh |
| Kinetic Energy | 965.64265642 | Eh |
| Virial Ratio | 2.00478929 | |
| Dispersion correction | -0.028272974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.26469 | 14.72323 | -0.54146 |
| y | 8.92294 | -8.72670 | 0.19624 |
| z | 4.16641 | -3.80361 | 0.36280 |
| μ [Debye] | 1.73013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26740062 | Eh |
| Final Single Point Energy | -970.2956736 | |
| Nuclear Repulsion | 1930.97340562 | Eh |
| Dispersion correction | -0.028272974 | Eh |
Report data
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