GENERAL INFO
| Title: | Methoprene_CONF113_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349866 |
| 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 | 1.400707 |
| O1 | C7 | 1.419979 |
| O2 | C19 | 1.337578 |
| O2 | C20 | 1.435311 |
| O3 | C19 | 1.206784 |
| C4 | H23 | 1.092753 |
| C4 | C5 | 1.523538 |
| C4 | C6 | 1.526196 |
| C4 | H24 | 1.090506 |
| C5 | H26 | 1.095969 |
| C5 | H25 | 1.095170 |
| C5 | C7 | 1.538514 |
| C6 | H27 | 1.095703 |
| C6 | C8 | 1.536136 |
| C6 | H28 | 1.095210 |
| C7 | C10 | 1.526184 |
| C7 | C11 | 1.530803 |
| C8 | H29 | 1.095407 |
| C8 | C9 | 1.541118 |
| C8 | C12 | 1.525780 |
| C9 | C13 | 1.491235 |
| C9 | H31 | 1.096673 |
| C9 | H30 | 1.093494 |
| C10 | H33 | 1.090672 |
| C10 | H34 | 1.089727 |
| C10 | H32 | 1.090620 |
| C11 | H36 | 1.091062 |
| C11 | H37 | 1.091209 |
| C11 | H35 | 1.090715 |
| C12 | H38 | 1.090719 |
| C12 | H40 | 1.091325 |
| C12 | H39 | 1.091115 |
| C13 | C15 | 1.336021 |
| C13 | H41 | 1.085488 |
| C14 | H42 | 1.095919 |
| C14 | H43 | 1.096621 |
| C14 | H44 | 1.089982 |
| C15 | H45 | 1.086671 |
| C15 | C16 | 1.461131 |
| C16 | C17 | 1.496614 |
| C16 | C18 | 1.348397 |
| C17 | H48 | 1.091350 |
| C17 | H46 | 1.082363 |
| C17 | H47 | 1.093039 |
| C18 | H49 | 1.083969 |
| C18 | C19 | 1.470744 |
| C20 | H50 | 1.093308 |
| C20 | C22 | 1.516243 |
| C20 | C21 | 1.518677 |
| C21 | H52 | 1.090625 |
| C21 | H51 | 1.091058 |
| C21 | H53 | 1.088469 |
| C22 | H55 | 1.089802 |
| C22 | H54 | 1.090029 |
| C22 | H56 | 1.090805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26599562 | Eh |
| Nuclear Repulsion | 1913.86976802 | Eh |
| Electronic Energy | -2884.13576364 | Eh |
| One Electron Energy | -5119.95429861 | Eh |
| Two Electron Energy | 2235.81853498 | Eh |
| Potential Energy | -1935.90365396 | Eh |
| Kinetic Energy | 965.63765835 | Eh |
| Virial Ratio | 2.00479304 | |
| Dispersion correction | -0.028693084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.35683 | 14.82558 | -0.53125 |
| y | 4.81612 | -5.20323 | -0.38711 |
| z | -3.00091 | 2.18162 | -0.81929 |
| μ [Debye] | 2.66989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26599562 | Eh |
| Final Single Point Energy | -970.2946887 | |
| Nuclear Repulsion | 1913.86976802 | Eh |
| Dispersion correction | -0.028693084 | Eh |
Report data
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