GENERAL INFO
| Title: | Methoprene_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349704 |
| 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 | 1.405042 |
| O1 | C7 | 1.427201 |
| O2 | C19 | 1.332905 |
| O2 | C20 | 1.442279 |
| O3 | C19 | 1.212046 |
| C4 | H23 | 1.094570 |
| C4 | H24 | 1.093251 |
| C4 | C6 | 1.524556 |
| C4 | C5 | 1.525191 |
| C5 | H26 | 1.094564 |
| C5 | H25 | 1.095660 |
| C5 | C7 | 1.536413 |
| C6 | H27 | 1.097034 |
| C6 | C8 | 1.529350 |
| C6 | H28 | 1.094738 |
| C7 | C11 | 1.524361 |
| C7 | C10 | 1.528342 |
| C8 | H29 | 1.097592 |
| C8 | C9 | 1.538773 |
| C8 | C12 | 1.523593 |
| C9 | H30 | 1.095939 |
| C9 | H31 | 1.094569 |
| C9 | C13 | 1.490317 |
| C10 | H32 | 1.091719 |
| C10 | H33 | 1.090959 |
| C10 | H34 | 1.092064 |
| C11 | H37 | 1.090530 |
| C11 | H35 | 1.092172 |
| C11 | H36 | 1.091192 |
| C12 | H38 | 1.090910 |
| C12 | H39 | 1.093157 |
| C12 | H40 | 1.091836 |
| C13 | H41 | 1.086758 |
| C13 | C15 | 1.336975 |
| C14 | H43 | 1.091201 |
| C14 | H44 | 1.095564 |
| C14 | H42 | 1.095581 |
| C15 | C16 | 1.461156 |
| C15 | H45 | 1.086805 |
| C16 | C18 | 1.350581 |
| C16 | C17 | 1.495812 |
| C17 | H48 | 1.091732 |
| C17 | H47 | 1.082684 |
| C17 | H46 | 1.091838 |
| C18 | C19 | 1.466393 |
| C18 | H49 | 1.084360 |
| C20 | C21 | 1.516898 |
| C20 | H50 | 1.092499 |
| C20 | C22 | 1.513602 |
| C21 | H51 | 1.090060 |
| C21 | H53 | 1.090751 |
| C21 | H52 | 1.091634 |
| C22 | H55 | 1.090856 |
| C22 | H54 | 1.090089 |
| C22 | H56 | 1.091567 |
Solvation input
| CPCM Dielectric | -0.02252702Eh |
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 | -970.28920317 | Eh |
| Nuclear Repulsion | 1789.93271833 | Eh |
| Electronic Energy | -2760.22192150 | Eh |
| One Electron Energy | -4872.26456281 | Eh |
| Two Electron Energy | 2112.04264131 | Eh |
| Potential Energy | -1935.89021695 | Eh |
| Kinetic Energy | 965.60101378 | Eh |
| Virial Ratio | 2.00485520 | |
| Dispersion correction | -0.023893004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.14134 | 17.84720 | -0.29414 |
| y | 10.13474 | -10.38777 | -0.25303 |
| z | 6.25067 | -5.10606 | 1.14461 |
| μ [Debye] | 3.07197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28920317 | Eh |
| Final Single Point Energy | -970.31309617 | |
| CPCM Dielectric | -0.02252702 | Eh |
| Nuclear Repulsion | 1789.93271833 | Eh |
| Dispersion correction | -0.023893004 | Eh |
Report data
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