GENERAL INFO
| Title: | Methoprene_CONF157_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349859 |
| 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 | 1.419675 |
| O1 | C14 | 1.397439 |
| O2 | C19 | 1.337885 |
| O2 | C20 | 1.434544 |
| O3 | C19 | 1.206141 |
| C4 | C6 | 1.524625 |
| C4 | H23 | 1.091258 |
| C4 | C5 | 1.524308 |
| C4 | H24 | 1.094647 |
| C5 | H26 | 1.094615 |
| C5 | H25 | 1.094950 |
| C5 | C7 | 1.533020 |
| C6 | H28 | 1.096584 |
| C6 | H27 | 1.095541 |
| C6 | C8 | 1.529971 |
| C7 | C10 | 1.530520 |
| C7 | C11 | 1.530165 |
| C8 | H29 | 1.097868 |
| C8 | C12 | 1.524823 |
| C8 | C9 | 1.536260 |
| C9 | H31 | 1.094673 |
| C9 | H30 | 1.094822 |
| C9 | C13 | 1.491140 |
| C10 | H33 | 1.090685 |
| C10 | H32 | 1.091363 |
| C10 | H34 | 1.090691 |
| C11 | H37 | 1.090560 |
| C11 | H35 | 1.091367 |
| C11 | H36 | 1.090304 |
| C12 | H40 | 1.090793 |
| C12 | H38 | 1.092547 |
| C12 | H39 | 1.089987 |
| C13 | C15 | 1.335377 |
| C13 | H41 | 1.086570 |
| C14 | H42 | 1.096155 |
| C14 | H43 | 1.095785 |
| C14 | H44 | 1.089828 |
| C15 | C16 | 1.461361 |
| C15 | H45 | 1.086354 |
| C16 | C18 | 1.347676 |
| C16 | C17 | 1.496871 |
| C17 | H47 | 1.091643 |
| C17 | H48 | 1.082416 |
| C17 | H46 | 1.091614 |
| C18 | C19 | 1.471753 |
| C18 | H49 | 1.083734 |
| C20 | C22 | 1.518790 |
| C20 | H50 | 1.093043 |
| C20 | C21 | 1.515947 |
| C21 | H53 | 1.089783 |
| C21 | H51 | 1.090686 |
| C21 | H52 | 1.089979 |
| C22 | H54 | 1.090865 |
| C22 | H56 | 1.088346 |
| C22 | H55 | 1.090578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26993939 | Eh |
| Nuclear Repulsion | 1727.60856993 | Eh |
| Electronic Energy | -2697.87850932 | Eh |
| One Electron Energy | -4747.32351197 | Eh |
| Two Electron Energy | 2049.44500266 | Eh |
| Potential Energy | -1935.91896414 | Eh |
| Kinetic Energy | 965.64902475 | Eh |
| Virial Ratio | 2.00478529 | |
| Dispersion correction | -0.023180979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.28333 | 25.31723 | -0.96610 |
| y | 7.10024 | -6.71108 | 0.38916 |
| z | 2.94528 | -2.70953 | 0.23575 |
| μ [Debye] | 2.71435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26993939 | Eh |
| Final Single Point Energy | -970.29312037 | |
| Nuclear Repulsion | 1727.60856993 | Eh |
| Dispersion correction | -0.023180979 | Eh |
Report data
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