GENERAL INFO
| Title: | Methoprene_CONF237_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349828 |
| 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 | C7 | 1.419521 |
| O1 | C14 | 1.397084 |
| O2 | C20 | 1.434816 |
| O2 | C19 | 1.337775 |
| O3 | C19 | 1.205854 |
| C4 | H24 | 1.093143 |
| C4 | H23 | 1.092878 |
| C4 | C5 | 1.524823 |
| C4 | C6 | 1.524877 |
| C5 | H25 | 1.095080 |
| C5 | H26 | 1.094787 |
| C5 | C7 | 1.533088 |
| C6 | H27 | 1.097295 |
| C6 | C8 | 1.529213 |
| C6 | H28 | 1.094408 |
| C7 | C11 | 1.530496 |
| C7 | C10 | 1.530495 |
| C8 | H29 | 1.097914 |
| C8 | C12 | 1.524931 |
| C8 | C9 | 1.536992 |
| C9 | H31 | 1.094723 |
| C9 | C13 | 1.491272 |
| C9 | H30 | 1.096273 |
| C10 | H33 | 1.090656 |
| C10 | H32 | 1.090896 |
| C10 | H34 | 1.091343 |
| C11 | H35 | 1.090618 |
| C11 | H37 | 1.091356 |
| C11 | H36 | 1.090916 |
| C12 | H39 | 1.092588 |
| C12 | H38 | 1.089629 |
| C12 | H40 | 1.091187 |
| C13 | H41 | 1.086597 |
| C13 | C15 | 1.335147 |
| C14 | H44 | 1.089984 |
| C14 | H42 | 1.096399 |
| C14 | H43 | 1.096193 |
| C15 | H45 | 1.086455 |
| C15 | C16 | 1.461464 |
| C16 | C18 | 1.347420 |
| C16 | C17 | 1.497093 |
| C17 | H47 | 1.082350 |
| C17 | H46 | 1.091685 |
| C17 | H48 | 1.091692 |
| C18 | C19 | 1.471281 |
| C18 | H49 | 1.083819 |
| C20 | C21 | 1.516042 |
| C20 | H50 | 1.093421 |
| C20 | C22 | 1.518979 |
| C21 | H52 | 1.090890 |
| C21 | H53 | 1.090036 |
| C21 | H51 | 1.089847 |
| C22 | H55 | 1.091008 |
| C22 | H56 | 1.090619 |
| C22 | H54 | 1.088423 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26965692 | Eh |
| Nuclear Repulsion | 1763.05867587 | Eh |
| Electronic Energy | -2733.32833279 | Eh |
| One Electron Energy | -4818.32120042 | Eh |
| Two Electron Energy | 2084.99286763 | Eh |
| Potential Energy | -1935.91416624 | Eh |
| Kinetic Energy | 965.64450932 | Eh |
| Virial Ratio | 2.00478970 | |
| Dispersion correction | -0.023327181 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.41487 | 21.59100 | -0.82386 |
| y | 9.11797 | -8.98816 | 0.12981 |
| z | 4.57257 | -3.94550 | 0.62707 |
| μ [Debye] | 2.65227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26965692 | Eh |
| Final Single Point Energy | -970.29298411 | |
| Nuclear Repulsion | 1763.05867587 | Eh |
| Dispersion correction | -0.023327181 | Eh |
Report data
This HTML file
