GENERAL INFO
| Title: | Methoprene_CONF666_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349740 |
| 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 | 1.419571 |
| O1 | C14 | 1.397612 |
| O2 | C20 | 1.434303 |
| O2 | C19 | 1.338298 |
| O3 | C19 | 1.206219 |
| C4 | H23 | 1.094544 |
| C4 | H24 | 1.090925 |
| C4 | C6 | 1.524870 |
| C4 | C5 | 1.524184 |
| C5 | H25 | 1.094993 |
| C5 | H26 | 1.095240 |
| C5 | C7 | 1.533655 |
| C6 | H27 | 1.096789 |
| C6 | H28 | 1.096011 |
| C6 | C8 | 1.530165 |
| C7 | C11 | 1.530727 |
| C7 | C10 | 1.530818 |
| C8 | C12 | 1.525020 |
| C8 | H29 | 1.096797 |
| C8 | C9 | 1.538644 |
| C9 | H31 | 1.093426 |
| C9 | C13 | 1.493259 |
| C9 | H30 | 1.096127 |
| C10 | H32 | 1.091186 |
| C10 | H34 | 1.090691 |
| C10 | H33 | 1.090339 |
| C11 | H37 | 1.090777 |
| C11 | H36 | 1.091301 |
| C11 | H35 | 1.090800 |
| C12 | H40 | 1.090401 |
| C12 | H38 | 1.089511 |
| C12 | H39 | 1.093064 |
| C13 | H41 | 1.085130 |
| C13 | C15 | 1.335507 |
| C14 | H43 | 1.096711 |
| C14 | H44 | 1.089965 |
| C14 | H42 | 1.095899 |
| C15 | H45 | 1.086736 |
| C15 | C16 | 1.461259 |
| C16 | C17 | 1.497319 |
| C16 | C18 | 1.347449 |
| C17 | H48 | 1.082594 |
| C17 | H46 | 1.091542 |
| C17 | H47 | 1.091824 |
| C18 | H49 | 1.083877 |
| C18 | C19 | 1.471268 |
| C20 | C22 | 1.516097 |
| C20 | H50 | 1.093038 |
| C20 | C21 | 1.518907 |
| C21 | H53 | 1.091077 |
| C21 | H51 | 1.090552 |
| C21 | H52 | 1.088729 |
| C22 | H54 | 1.090856 |
| C22 | H55 | 1.089996 |
| C22 | H56 | 1.089827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26876170 | Eh |
| Nuclear Repulsion | 1718.81735580 | Eh |
| Electronic Energy | -2689.08611751 | Eh |
| One Electron Energy | -4729.70722433 | Eh |
| Two Electron Energy | 2040.62110683 | Eh |
| Potential Energy | -1935.90930767 | Eh |
| Kinetic Energy | 965.64054597 | Eh |
| Virial Ratio | 2.00479290 | |
| Dispersion correction | -0.023009809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.68430 | 22.12659 | -0.55770 |
| y | 16.48299 | -15.66354 | 0.81945 |
| z | 2.52549 | -1.87931 | 0.64619 |
| μ [Debye] | 3.00759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2687617 | Eh |
| Final Single Point Energy | -970.29177151 | |
| Nuclear Repulsion | 1718.8173558 | Eh |
| Dispersion correction | -0.023009809 | Eh |
Report data
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