GENERAL INFO
| Title: | Methoprene_CONF193_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349846 |
| 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 | 1.397944 |
| O1 | C7 | 1.419951 |
| O2 | C20 | 1.435537 |
| O2 | C19 | 1.337928 |
| O3 | C19 | 1.205987 |
| C4 | H23 | 1.093882 |
| C4 | C5 | 1.524673 |
| C4 | H24 | 1.092568 |
| C4 | C6 | 1.524480 |
| C5 | H25 | 1.095999 |
| C5 | H26 | 1.095003 |
| C5 | C7 | 1.537088 |
| C6 | H27 | 1.097149 |
| C6 | C8 | 1.528848 |
| C6 | H28 | 1.094882 |
| C7 | C11 | 1.525547 |
| C7 | C10 | 1.530827 |
| C8 | C12 | 1.524976 |
| C8 | H29 | 1.098029 |
| C8 | C9 | 1.536553 |
| C9 | C13 | 1.491667 |
| C9 | H31 | 1.094776 |
| C9 | H30 | 1.096326 |
| C10 | H33 | 1.090754 |
| C10 | H32 | 1.091276 |
| C10 | H34 | 1.091313 |
| C11 | H36 | 1.089783 |
| C11 | H35 | 1.090693 |
| C11 | H37 | 1.090411 |
| C12 | H39 | 1.092599 |
| C12 | H38 | 1.089595 |
| C12 | H40 | 1.091144 |
| C13 | C15 | 1.335190 |
| C13 | H41 | 1.086861 |
| C14 | H42 | 1.096122 |
| C14 | H44 | 1.097483 |
| C14 | H43 | 1.090400 |
| C15 | H45 | 1.086596 |
| C15 | C16 | 1.461267 |
| C16 | C18 | 1.347540 |
| C16 | C17 | 1.497562 |
| C17 | H46 | 1.082404 |
| C17 | H48 | 1.091757 |
| C17 | H47 | 1.091875 |
| C18 | C19 | 1.471175 |
| C18 | H49 | 1.084164 |
| C20 | C21 | 1.518941 |
| C20 | H50 | 1.093173 |
| C20 | C22 | 1.515972 |
| C21 | H51 | 1.088917 |
| C21 | H52 | 1.091294 |
| C21 | H53 | 1.090572 |
| C22 | H55 | 1.089848 |
| C22 | H54 | 1.090038 |
| C22 | H56 | 1.090972 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27006184 | Eh |
| Nuclear Repulsion | 1773.12271810 | Eh |
| Electronic Energy | -2743.39277994 | Eh |
| One Electron Energy | -4838.17987664 | Eh |
| Two Electron Energy | 2094.78709670 | Eh |
| Potential Energy | -1935.90819053 | Eh |
| Kinetic Energy | 965.63812869 | Eh |
| Virial Ratio | 2.00479676 | |
| Dispersion correction | -0.023678788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.91301 | 18.77039 | -0.14262 |
| y | 9.45935 | -9.63197 | -0.17262 |
| z | 5.60741 | -4.92455 | 0.68285 |
| μ [Debye] | 1.82661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27006184 | Eh |
| Final Single Point Energy | -970.29374063 | |
| Nuclear Repulsion | 1773.1227181 | Eh |
| Dispersion correction | -0.023678788 | Eh |
Report data
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