GENERAL INFO
| Title: | Methoprene_CONF202_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349841 |
| 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 | 1.396970 |
| O1 | C7 | 1.419752 |
| O2 | C20 | 1.434878 |
| O2 | C19 | 1.337895 |
| O3 | C19 | 1.205993 |
| C4 | H23 | 1.095064 |
| C4 | C6 | 1.524769 |
| C4 | C5 | 1.524494 |
| C4 | H24 | 1.091003 |
| C5 | H25 | 1.094656 |
| C5 | H26 | 1.095409 |
| C5 | C7 | 1.532873 |
| C6 | C8 | 1.528021 |
| C6 | H27 | 1.097087 |
| C6 | H28 | 1.094782 |
| C7 | C10 | 1.530457 |
| C7 | C11 | 1.530454 |
| C8 | H29 | 1.098035 |
| C8 | C12 | 1.524857 |
| C8 | C9 | 1.537277 |
| C9 | H31 | 1.094737 |
| C9 | C13 | 1.491412 |
| C9 | H30 | 1.096084 |
| C10 | H32 | 1.090402 |
| C10 | H34 | 1.091264 |
| C10 | H33 | 1.090862 |
| C11 | H37 | 1.091172 |
| C11 | H35 | 1.091013 |
| C11 | H36 | 1.090571 |
| C12 | H40 | 1.089514 |
| C12 | H38 | 1.092638 |
| C12 | H39 | 1.091315 |
| C13 | H41 | 1.086668 |
| C13 | C15 | 1.335366 |
| C14 | H44 | 1.096204 |
| C14 | H42 | 1.089947 |
| C14 | H43 | 1.096221 |
| C15 | H45 | 1.086478 |
| C15 | C16 | 1.461343 |
| C16 | C17 | 1.497003 |
| C16 | C18 | 1.347476 |
| C17 | H47 | 1.082566 |
| C17 | H48 | 1.091767 |
| C17 | H46 | 1.091671 |
| C18 | C19 | 1.471550 |
| C18 | H49 | 1.083852 |
| C20 | C21 | 1.515916 |
| C20 | H50 | 1.093169 |
| C20 | C22 | 1.518808 |
| C21 | H51 | 1.090841 |
| C21 | H52 | 1.090034 |
| C21 | H53 | 1.089855 |
| C22 | H55 | 1.090650 |
| C22 | H54 | 1.091087 |
| C22 | H56 | 1.088615 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26985449 | Eh |
| Nuclear Repulsion | 1759.45078193 | Eh |
| Electronic Energy | -2729.72063642 | Eh |
| One Electron Energy | -4811.04803845 | Eh |
| Two Electron Energy | 2081.32740203 | Eh |
| Potential Energy | -1935.91441963 | Eh |
| Kinetic Energy | 965.64456514 | Eh |
| Virial Ratio | 2.00478985 | |
| Dispersion correction | -0.023324970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.14508 | 19.60118 | -0.54390 |
| y | 10.95929 | -10.60299 | 0.35630 |
| z | 1.75198 | -1.54586 | 0.20611 |
| μ [Debye] | 1.73375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26985449 | Eh |
| Final Single Point Energy | -970.29317946 | |
| Nuclear Repulsion | 1759.45078193 | Eh |
| Dispersion correction | -0.023324970 | Eh |
Report data
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