GENERAL INFO
| Title: | Methoprene_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349636 |
| 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 | 1.405159 |
| O1 | C7 | 1.428813 |
| O2 | C20 | 1.441647 |
| O2 | C19 | 1.333739 |
| O3 | C19 | 1.212678 |
| C4 | H23 | 1.087601 |
| C4 | H24 | 1.094641 |
| C4 | C5 | 1.526303 |
| C4 | C6 | 1.526021 |
| C5 | H26 | 1.094069 |
| C5 | H25 | 1.096051 |
| C5 | C7 | 1.534381 |
| C6 | H28 | 1.096681 |
| C6 | H27 | 1.095907 |
| C6 | C8 | 1.534072 |
| C7 | C11 | 1.527166 |
| C7 | C10 | 1.528346 |
| C8 | H29 | 1.097324 |
| C8 | C9 | 1.541075 |
| C8 | C12 | 1.525456 |
| C9 | H30 | 1.096581 |
| C9 | C13 | 1.489618 |
| C9 | H31 | 1.094402 |
| C10 | H32 | 1.092070 |
| C10 | H34 | 1.091640 |
| C10 | H33 | 1.091120 |
| C11 | H35 | 1.091736 |
| C11 | H36 | 1.091505 |
| C11 | H37 | 1.091276 |
| C12 | H38 | 1.091441 |
| C12 | H39 | 1.093041 |
| C12 | H40 | 1.091751 |
| C13 | H41 | 1.086464 |
| C13 | C15 | 1.337110 |
| C14 | H44 | 1.095508 |
| C14 | H42 | 1.095469 |
| C14 | H43 | 1.091080 |
| C15 | H45 | 1.086632 |
| C15 | C16 | 1.459754 |
| C16 | C17 | 1.495747 |
| C16 | C18 | 1.350954 |
| C17 | H46 | 1.092526 |
| C17 | H48 | 1.090951 |
| C17 | H47 | 1.082505 |
| C18 | C19 | 1.465652 |
| C18 | H49 | 1.084111 |
| C20 | H50 | 1.092607 |
| C20 | C21 | 1.513471 |
| C20 | C22 | 1.516298 |
| C21 | H53 | 1.090259 |
| C21 | H52 | 1.091502 |
| C21 | H51 | 1.090910 |
| C22 | H54 | 1.091491 |
| C22 | H56 | 1.089962 |
| C22 | H55 | 1.090742 |
Solvation input
| CPCM Dielectric | -0.02246805Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.28589300 | Eh |
| Nuclear Repulsion | 1929.54920335 | Eh |
| Electronic Energy | -2899.83509635 | Eh |
| One Electron Energy | -5152.23980467 | Eh |
| Two Electron Energy | 2252.40470832 | Eh |
| Potential Energy | -1935.88547093 | Eh |
| Kinetic Energy | 965.59957794 | Eh |
| Virial Ratio | 2.00485327 | |
| Dispersion correction | -0.028378170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.11978 | 13.26321 | -0.85656 |
| y | 7.61637 | -7.23597 | 0.38040 |
| z | 2.17817 | -1.94444 | 0.23373 |
| μ [Debye] | 2.45522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.285893 | Eh |
| Final Single Point Energy | -970.31427117 | |
| CPCM Dielectric | -0.02246805 | Eh |
| Nuclear Repulsion | 1929.54920335 | Eh |
| Dispersion correction | -0.028378170 | Eh |
Report data
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