GENERAL INFO
| Title: | Methoprene_CONF191_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349848 |
| 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 | 1.397806 |
| O1 | C7 | 1.419561 |
| O2 | C20 | 1.434944 |
| O2 | C19 | 1.337604 |
| O3 | C19 | 1.205754 |
| C4 | C5 | 1.523659 |
| C4 | C6 | 1.524433 |
| C4 | H23 | 1.094321 |
| C4 | H24 | 1.092239 |
| C5 | H26 | 1.096270 |
| C5 | C7 | 1.537620 |
| C5 | H25 | 1.095011 |
| C6 | C8 | 1.528744 |
| C6 | H27 | 1.096902 |
| C6 | H28 | 1.095813 |
| C7 | C11 | 1.530610 |
| C7 | C10 | 1.525812 |
| C8 | C9 | 1.537133 |
| C8 | H29 | 1.097961 |
| C8 | C12 | 1.523911 |
| C9 | C13 | 1.491178 |
| C9 | H30 | 1.094853 |
| C9 | H31 | 1.096004 |
| C10 | H33 | 1.089696 |
| C10 | H34 | 1.090540 |
| C10 | H32 | 1.090634 |
| C11 | H36 | 1.091187 |
| C11 | H37 | 1.091370 |
| C11 | H35 | 1.090648 |
| C12 | H38 | 1.089526 |
| C12 | H40 | 1.090139 |
| C12 | H39 | 1.093136 |
| C13 | C15 | 1.335104 |
| C13 | H41 | 1.086598 |
| C14 | H44 | 1.090108 |
| C14 | H42 | 1.096297 |
| C14 | H43 | 1.097015 |
| C15 | H45 | 1.086543 |
| C15 | C16 | 1.461413 |
| C16 | C17 | 1.497009 |
| C16 | C18 | 1.347155 |
| C17 | H46 | 1.082607 |
| C17 | H47 | 1.091779 |
| C17 | H48 | 1.091643 |
| C18 | H49 | 1.083975 |
| C18 | C19 | 1.471517 |
| C20 | C21 | 1.516118 |
| C20 | H50 | 1.093119 |
| C20 | C22 | 1.518732 |
| C21 | H51 | 1.090874 |
| C21 | H52 | 1.090074 |
| C21 | H53 | 1.089834 |
| C22 | H56 | 1.088646 |
| C22 | H54 | 1.091121 |
| C22 | H55 | 1.090614 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27002734 | Eh |
| Nuclear Repulsion | 1721.21763471 | Eh |
| Electronic Energy | -2691.48766205 | Eh |
| One Electron Energy | -4734.36047121 | Eh |
| Two Electron Energy | 2042.87280915 | Eh |
| Potential Energy | -1935.91682265 | Eh |
| Kinetic Energy | 965.64679531 | Eh |
| Virial Ratio | 2.00478771 | |
| Dispersion correction | -0.023476032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.07900 | 22.64798 | -0.43103 |
| y | 14.40232 | -13.90173 | 0.50059 |
| z | -0.94718 | 0.17973 | -0.76745 |
| μ [Debye] | 2.57381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27002734 | Eh |
| Final Single Point Energy | -970.29350337 | |
| Nuclear Repulsion | 1721.21763471 | Eh |
| Dispersion correction | -0.023476032 | Eh |
Report data
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