GENERAL INFO
| Title: | Methoprene_CONF109_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349869 |
| 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 | 1.399262 |
| O1 | C7 | 1.421350 |
| O2 | C20 | 1.433525 |
| O2 | C19 | 1.339095 |
| O3 | C19 | 1.206238 |
| C4 | H24 | 1.091360 |
| C4 | C6 | 1.525830 |
| C4 | H23 | 1.093529 |
| C4 | C5 | 1.524073 |
| C5 | H26 | 1.094488 |
| C5 | C7 | 1.533805 |
| C5 | H25 | 1.095103 |
| C6 | H27 | 1.095571 |
| C6 | C8 | 1.531049 |
| C6 | H28 | 1.096000 |
| C7 | C10 | 1.530056 |
| C7 | C11 | 1.529995 |
| C8 | C12 | 1.527142 |
| C8 | H29 | 1.095009 |
| C8 | C9 | 1.546003 |
| C9 | H31 | 1.095529 |
| C9 | H30 | 1.093163 |
| C9 | C13 | 1.496492 |
| C10 | H34 | 1.090066 |
| C10 | H33 | 1.091155 |
| C10 | H32 | 1.090393 |
| C11 | H36 | 1.091042 |
| C11 | H35 | 1.090766 |
| C11 | H37 | 1.091176 |
| C12 | H38 | 1.090720 |
| C12 | H39 | 1.090920 |
| C12 | H40 | 1.092601 |
| C13 | C15 | 1.336187 |
| C13 | H41 | 1.084517 |
| C14 | H44 | 1.095755 |
| C14 | H43 | 1.089445 |
| C14 | H42 | 1.095284 |
| C15 | H45 | 1.087067 |
| C15 | C16 | 1.460902 |
| C16 | C17 | 1.495707 |
| C16 | C18 | 1.347906 |
| C17 | H48 | 1.082652 |
| C17 | H47 | 1.091753 |
| C17 | H46 | 1.090612 |
| C18 | H49 | 1.083832 |
| C18 | C19 | 1.469725 |
| C20 | C22 | 1.516572 |
| C20 | C21 | 1.519126 |
| C20 | H50 | 1.093389 |
| C21 | H51 | 1.090649 |
| C21 | H53 | 1.091050 |
| C21 | H52 | 1.088489 |
| C22 | H54 | 1.090006 |
| C22 | H56 | 1.090898 |
| C22 | H55 | 1.089781 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26667977 | Eh |
| Nuclear Repulsion | 1871.91897641 | Eh |
| Electronic Energy | -2842.18565618 | Eh |
| One Electron Energy | -5036.15537338 | Eh |
| Two Electron Energy | 2193.96971720 | Eh |
| Potential Energy | -1935.91367578 | Eh |
| Kinetic Energy | 965.64699602 | Eh |
| Virial Ratio | 2.00478403 | |
| Dispersion correction | -0.027257191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.31040 | 16.58604 | -0.72436 |
| y | 3.73530 | -3.71741 | 0.01789 |
| z | -3.02180 | 2.73728 | -0.28451 |
| μ [Debye] | 1.97862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26667977 | Eh |
| Final Single Point Energy | -970.29393696 | |
| Nuclear Repulsion | 1871.91897641 | Eh |
| Dispersion correction | -0.027257191 | Eh |
Report data
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