GENERAL INFO
| Title: | Methoprene_CONF286_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349487 |
| 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 | 1.429156 |
| O1 | C14 | 1.408302 |
| O2 | C20 | 1.443505 |
| O2 | C19 | 1.334012 |
| O3 | C19 | 1.214770 |
| C4 | C6 | 1.525146 |
| C4 | H23 | 1.093797 |
| C4 | C5 | 1.525439 |
| C4 | H24 | 1.092817 |
| C5 | H26 | 1.094056 |
| C5 | H25 | 1.096142 |
| C5 | C7 | 1.532669 |
| C6 | H27 | 1.096902 |
| C6 | C8 | 1.528455 |
| C6 | H28 | 1.095391 |
| C7 | C11 | 1.527467 |
| C7 | C10 | 1.528012 |
| C8 | H29 | 1.097427 |
| C8 | C12 | 1.523559 |
| C8 | C9 | 1.535188 |
| C9 | H30 | 1.096633 |
| C9 | C13 | 1.490915 |
| C9 | H31 | 1.094649 |
| C10 | H33 | 1.090499 |
| C10 | H32 | 1.091548 |
| C10 | H34 | 1.090876 |
| C11 | H35 | 1.090966 |
| C11 | H37 | 1.091014 |
| C11 | H36 | 1.090546 |
| C12 | H39 | 1.092961 |
| C12 | H38 | 1.090378 |
| C12 | H40 | 1.091660 |
| C13 | C15 | 1.337404 |
| C13 | H41 | 1.087000 |
| C14 | H42 | 1.094556 |
| C14 | H44 | 1.090605 |
| C14 | H43 | 1.094488 |
| C15 | H45 | 1.086712 |
| C15 | C16 | 1.460679 |
| C16 | C18 | 1.351204 |
| C16 | C17 | 1.495600 |
| C17 | H47 | 1.082515 |
| C17 | H46 | 1.091459 |
| C17 | H48 | 1.091599 |
| C18 | C19 | 1.465050 |
| C18 | H49 | 1.084233 |
| C20 | C21 | 1.516325 |
| C20 | H50 | 1.092172 |
| C20 | C22 | 1.513197 |
| C21 | H51 | 1.089937 |
| C21 | H52 | 1.091430 |
| C21 | H53 | 1.090205 |
| C22 | H55 | 1.091131 |
| C22 | H56 | 1.089519 |
| C22 | H54 | 1.090386 |
Solvation input
| CPCM Dielectric | -0.02813537Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27510015 | Eh |
| Nuclear Repulsion | 1755.21617536 | Eh |
| Electronic Energy | -2725.49127551 | Eh |
| One Electron Energy | -4803.39175461 | Eh |
| Two Electron Energy | 2077.90047910 | Eh |
| Potential Energy | -1935.87870712 | Eh |
| Kinetic Energy | 965.60360698 | Eh |
| Virial Ratio | 2.00483790 | |
| Dispersion correction | -0.023212801 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.01532 | 21.66050 | -1.35482 |
| y | 10.92004 | -10.86642 | 0.05362 |
| z | 5.86848 | -4.74092 | 1.12757 |
| μ [Debye] | 4.48238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27510015 | Eh |
| Final Single Point Energy | -970.29831295 | |
| CPCM Dielectric | -0.02813537 | Eh |
| Nuclear Repulsion | 1755.21617536 | Eh |
| Dispersion correction | -0.023212801 | Eh |
Report data
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