GENERAL INFO
| Title: | Methoprene_CONF716_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349732 |
| 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 | 1.397805 |
| O1 | C7 | 1.419972 |
| O2 | C20 | 1.434823 |
| O2 | C19 | 1.337574 |
| O3 | C19 | 1.205971 |
| C4 | H23 | 1.094196 |
| C4 | H24 | 1.091762 |
| C4 | C6 | 1.524609 |
| C4 | C5 | 1.523927 |
| C5 | H25 | 1.094981 |
| C5 | C7 | 1.538000 |
| C5 | H26 | 1.096245 |
| C6 | C8 | 1.530519 |
| C6 | H27 | 1.097045 |
| C6 | H28 | 1.094540 |
| C7 | C10 | 1.525319 |
| C7 | C11 | 1.530727 |
| C8 | C12 | 1.525716 |
| C8 | H29 | 1.096431 |
| C8 | C9 | 1.538784 |
| C9 | H31 | 1.097266 |
| C9 | H30 | 1.093516 |
| C9 | C13 | 1.492532 |
| C10 | H34 | 1.090460 |
| C10 | H33 | 1.089776 |
| C10 | H32 | 1.090568 |
| C11 | H36 | 1.091094 |
| C11 | H35 | 1.090632 |
| C11 | H37 | 1.091321 |
| C12 | H38 | 1.090948 |
| C12 | H39 | 1.089438 |
| C12 | H40 | 1.092819 |
| C13 | H41 | 1.085050 |
| C13 | C15 | 1.335326 |
| C14 | H44 | 1.095860 |
| C14 | H42 | 1.097118 |
| C14 | H43 | 1.089903 |
| C15 | H45 | 1.086680 |
| C15 | C16 | 1.461168 |
| C16 | C17 | 1.496860 |
| C16 | C18 | 1.347271 |
| C17 | H48 | 1.082495 |
| C17 | H47 | 1.091888 |
| C17 | H46 | 1.091446 |
| C18 | H49 | 1.083846 |
| C18 | C19 | 1.471324 |
| C20 | H50 | 1.093069 |
| C20 | C21 | 1.516075 |
| C20 | C22 | 1.518741 |
| C21 | H53 | 1.090912 |
| C21 | H51 | 1.090001 |
| C21 | H52 | 1.089830 |
| C22 | H55 | 1.088570 |
| C22 | H54 | 1.090600 |
| C22 | H56 | 1.091075 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26888364 | Eh |
| Nuclear Repulsion | 1739.25869497 | Eh |
| Electronic Energy | -2709.52757861 | Eh |
| One Electron Energy | -4770.38652398 | Eh |
| Two Electron Energy | 2060.85894537 | Eh |
| Potential Energy | -1935.91379063 | Eh |
| Kinetic Energy | 965.64490699 | Eh |
| Virial Ratio | 2.00478849 | |
| Dispersion correction | -0.023365701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.71051 | 22.25921 | -0.45130 |
| y | 7.62163 | -7.97654 | -0.35491 |
| z | -1.82093 | 1.99989 | 0.17896 |
| μ [Debye] | 1.52859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26888364 | Eh |
| Final Single Point Energy | -970.29224934 | |
| Nuclear Repulsion | 1739.25869497 | Eh |
| Dispersion correction | -0.023365701 | Eh |
Report data
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