GENERAL INFO
| Title: | Methoprene_CONF149_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349861 |
| 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 | 1.420281 |
| O1 | C14 | 1.398018 |
| O2 | C20 | 1.434974 |
| O2 | C19 | 1.337726 |
| O3 | C19 | 1.205894 |
| C4 | H23 | 1.093944 |
| C4 | C5 | 1.524526 |
| C4 | H24 | 1.092627 |
| C4 | C6 | 1.524757 |
| C5 | H25 | 1.095935 |
| C5 | H26 | 1.094792 |
| C5 | C7 | 1.536972 |
| C6 | H27 | 1.097120 |
| C6 | C8 | 1.528955 |
| C6 | H28 | 1.094739 |
| C7 | C11 | 1.525429 |
| C7 | C10 | 1.531092 |
| C8 | C9 | 1.537535 |
| C8 | C12 | 1.524624 |
| C8 | H29 | 1.097956 |
| C9 | C13 | 1.491304 |
| C9 | H31 | 1.094675 |
| C9 | H30 | 1.096089 |
| C10 | H34 | 1.090514 |
| C10 | H33 | 1.091240 |
| C10 | H32 | 1.090986 |
| C11 | H35 | 1.090670 |
| C11 | H37 | 1.090367 |
| C11 | H36 | 1.089846 |
| C12 | H40 | 1.092502 |
| C12 | H39 | 1.089620 |
| C12 | H38 | 1.091087 |
| C13 | H41 | 1.086609 |
| C13 | C15 | 1.335189 |
| C14 | H44 | 1.089776 |
| C14 | H42 | 1.096646 |
| C14 | H43 | 1.095757 |
| C15 | H45 | 1.086471 |
| C15 | C16 | 1.461458 |
| C16 | C17 | 1.497204 |
| C16 | C18 | 1.347294 |
| C17 | H47 | 1.091611 |
| C17 | H48 | 1.082346 |
| C17 | H46 | 1.091600 |
| C18 | H49 | 1.083811 |
| C18 | C19 | 1.471335 |
| C20 | C21 | 1.518798 |
| C20 | H50 | 1.093047 |
| C20 | C22 | 1.515850 |
| C21 | H51 | 1.088713 |
| C21 | H53 | 1.090633 |
| C21 | H52 | 1.091059 |
| C22 | H55 | 1.089817 |
| C22 | H54 | 1.090013 |
| C22 | H56 | 1.090817 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27007550 | Eh |
| Nuclear Repulsion | 1780.24887842 | Eh |
| Electronic Energy | -2750.51895391 | Eh |
| One Electron Energy | -4852.42130838 | Eh |
| Two Electron Energy | 2101.90235447 | Eh |
| Potential Energy | -1935.91729490 | Eh |
| Kinetic Energy | 965.64721941 | Eh |
| Virial Ratio | 2.00478731 | |
| Dispersion correction | -0.023767847 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.53593 | 18.38806 | -0.14787 |
| y | 9.66034 | -9.83995 | -0.17960 |
| z | 5.79895 | -5.08971 | 0.70924 |
| μ [Debye] | 1.89724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2700755 | Eh |
| Final Single Point Energy | -970.29384334 | |
| Nuclear Repulsion | 1780.24887842 | Eh |
| Dispersion correction | -0.023767847 | Eh |
Report data
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