GENERAL INFO
| Title: | Methoprene_CONF361_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349800 |
| 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 | 1.420035 |
| O1 | C14 | 1.397184 |
| O2 | C19 | 1.337948 |
| O2 | C20 | 1.434521 |
| O3 | C19 | 1.206186 |
| C4 | H24 | 1.092880 |
| C4 | H23 | 1.092513 |
| C4 | C6 | 1.528798 |
| C4 | C5 | 1.526413 |
| C5 | H26 | 1.094620 |
| C5 | H25 | 1.094960 |
| C5 | C7 | 1.532222 |
| C6 | H27 | 1.095226 |
| C6 | C8 | 1.531900 |
| C6 | H28 | 1.094673 |
| C7 | C11 | 1.530081 |
| C7 | C10 | 1.530359 |
| C8 | C12 | 1.524618 |
| C8 | H29 | 1.097096 |
| C8 | C9 | 1.535977 |
| C9 | C13 | 1.491010 |
| C9 | H31 | 1.094618 |
| C9 | H30 | 1.096140 |
| C10 | H34 | 1.090557 |
| C10 | H32 | 1.091311 |
| C10 | H33 | 1.091082 |
| C11 | H36 | 1.090953 |
| C11 | H35 | 1.090585 |
| C11 | H37 | 1.091305 |
| C12 | H38 | 1.090274 |
| C12 | H40 | 1.091073 |
| C12 | H39 | 1.092441 |
| C13 | C15 | 1.335112 |
| C13 | H41 | 1.086541 |
| C14 | H43 | 1.096194 |
| C14 | H42 | 1.089933 |
| C14 | H44 | 1.096038 |
| C15 | H45 | 1.086478 |
| C15 | C16 | 1.461281 |
| C16 | C17 | 1.496914 |
| C16 | C18 | 1.347398 |
| C17 | H47 | 1.082354 |
| C17 | H48 | 1.091709 |
| C17 | H46 | 1.091580 |
| C18 | H49 | 1.083752 |
| C18 | C19 | 1.471204 |
| C20 | C21 | 1.516241 |
| C20 | H50 | 1.093188 |
| C20 | C22 | 1.519133 |
| C21 | H53 | 1.089733 |
| C21 | H52 | 1.089958 |
| C21 | H51 | 1.090807 |
| C22 | H56 | 1.090977 |
| C22 | H54 | 1.090582 |
| C22 | H55 | 1.088639 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26820685 | Eh |
| Nuclear Repulsion | 1790.82807449 | Eh |
| Electronic Energy | -2761.09628133 | Eh |
| One Electron Energy | -4873.81422774 | Eh |
| Two Electron Energy | 2112.71794640 | Eh |
| Potential Energy | -1935.91731801 | Eh |
| Kinetic Energy | 965.64911116 | Eh |
| Virial Ratio | 2.00478341 | |
| Dispersion correction | -0.024261118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.47384 | 18.98983 | -0.48401 |
| y | 8.12215 | -8.00050 | 0.12165 |
| z | 2.40234 | -1.99866 | 0.40368 |
| μ [Debye] | 1.63155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26820685 | Eh |
| Final Single Point Energy | -970.29246797 | |
| Nuclear Repulsion | 1790.82807449 | Eh |
| Dispersion correction | -0.024261118 | Eh |
Report data
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