GENERAL INFO
| Title: | Methoprene_CONF316_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349809 |
| 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 | 1.398044 |
| O1 | C7 | 1.419642 |
| O2 | C20 | 1.434183 |
| O2 | C19 | 1.337584 |
| O3 | C19 | 1.206080 |
| C4 | H23 | 1.092537 |
| C4 | C6 | 1.526487 |
| C4 | H24 | 1.093220 |
| C4 | C5 | 1.524957 |
| C5 | H25 | 1.096518 |
| C5 | C7 | 1.537899 |
| C5 | H26 | 1.094500 |
| C6 | H27 | 1.095622 |
| C6 | H28 | 1.095705 |
| C6 | C8 | 1.530719 |
| C7 | C11 | 1.524997 |
| C7 | C10 | 1.530930 |
| C8 | H29 | 1.096839 |
| C8 | C12 | 1.524472 |
| C8 | C9 | 1.536086 |
| C9 | H31 | 1.095056 |
| C9 | C13 | 1.490941 |
| C9 | H30 | 1.094926 |
| C10 | H34 | 1.090473 |
| C10 | H33 | 1.091138 |
| C10 | H32 | 1.090922 |
| C11 | H37 | 1.090586 |
| C11 | H36 | 1.089840 |
| C11 | H35 | 1.090537 |
| C12 | H40 | 1.090786 |
| C12 | H38 | 1.092528 |
| C12 | H39 | 1.089757 |
| C13 | C15 | 1.335160 |
| C13 | H41 | 1.086542 |
| C14 | H44 | 1.089513 |
| C14 | H43 | 1.095694 |
| C14 | H42 | 1.096648 |
| C15 | C16 | 1.461166 |
| C15 | H45 | 1.086485 |
| C16 | C17 | 1.496821 |
| C16 | C18 | 1.347432 |
| C17 | H47 | 1.082506 |
| C17 | H48 | 1.091804 |
| C17 | H46 | 1.091505 |
| C18 | C19 | 1.471533 |
| C18 | H49 | 1.083798 |
| C20 | C21 | 1.518729 |
| C20 | H50 | 1.093093 |
| C20 | C22 | 1.516202 |
| C21 | H51 | 1.091022 |
| C21 | H52 | 1.090568 |
| C21 | H53 | 1.088781 |
| C22 | H54 | 1.090753 |
| C22 | H55 | 1.089993 |
| C22 | H56 | 1.089793 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26868311 | Eh |
| Nuclear Repulsion | 1754.74374964 | Eh |
| Electronic Energy | -2725.01243275 | Eh |
| One Electron Energy | -4801.29792815 | Eh |
| Two Electron Energy | 2076.28549540 | Eh |
| Potential Energy | -1935.91904004 | Eh |
| Kinetic Energy | 965.65035693 | Eh |
| Virial Ratio | 2.00478261 | |
| Dispersion correction | -0.024374023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.55580 | 21.07063 | -0.48517 |
| y | 4.63691 | -4.92505 | -0.28814 |
| z | 0.55332 | -0.43285 | 0.12047 |
| μ [Debye] | 1.46661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26868311 | Eh |
| Final Single Point Energy | -970.29305714 | |
| Nuclear Repulsion | 1754.74374964 | Eh |
| Dispersion correction | -0.024374023 | Eh |
Report data
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