GENERAL INFO
| Title: | Methoprene_CONF381_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349629 |
| 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 | 1.404546 |
| O1 | C7 | 1.427098 |
| O2 | C20 | 1.442860 |
| O2 | C19 | 1.333257 |
| O3 | C19 | 1.212491 |
| C4 | H23 | 1.092500 |
| C4 | C6 | 1.527397 |
| C4 | H24 | 1.093457 |
| C4 | C5 | 1.525880 |
| C5 | H26 | 1.093710 |
| C5 | H25 | 1.096322 |
| C5 | C7 | 1.534198 |
| C6 | H27 | 1.095342 |
| C6 | H28 | 1.095862 |
| C6 | C8 | 1.530683 |
| C7 | C10 | 1.528799 |
| C7 | C11 | 1.528281 |
| C8 | H29 | 1.096470 |
| C8 | C12 | 1.524278 |
| C8 | C9 | 1.536365 |
| C9 | H31 | 1.095348 |
| C9 | C13 | 1.489605 |
| C9 | H30 | 1.094674 |
| C10 | H34 | 1.091205 |
| C10 | H33 | 1.092373 |
| C10 | H32 | 1.091762 |
| C11 | H36 | 1.091228 |
| C11 | H37 | 1.091566 |
| C11 | H35 | 1.091285 |
| C12 | H40 | 1.091870 |
| C12 | H38 | 1.093473 |
| C12 | H39 | 1.091315 |
| C13 | C15 | 1.337308 |
| C13 | H41 | 1.086604 |
| C14 | H44 | 1.095406 |
| C14 | H42 | 1.091213 |
| C14 | H43 | 1.095988 |
| C15 | H45 | 1.086697 |
| C15 | C16 | 1.461384 |
| C16 | C17 | 1.495359 |
| C16 | C18 | 1.351021 |
| C17 | H48 | 1.082118 |
| C17 | H46 | 1.091654 |
| C17 | H47 | 1.091523 |
| C18 | H49 | 1.084250 |
| C18 | C19 | 1.466721 |
| C20 | C21 | 1.516838 |
| C20 | H50 | 1.092742 |
| C20 | C22 | 1.514135 |
| C21 | H53 | 1.089973 |
| C21 | H51 | 1.091424 |
| C21 | H52 | 1.090734 |
| C22 | H55 | 1.091515 |
| C22 | H56 | 1.090399 |
| C22 | H54 | 1.090556 |
Solvation input
| CPCM Dielectric | -0.02261098Eh |
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 | -970.28798480 | Eh |
| Nuclear Repulsion | 1746.04291779 | Eh |
| Electronic Energy | -2716.33090260 | Eh |
| One Electron Energy | -4784.51821401 | Eh |
| Two Electron Energy | 2068.18731142 | Eh |
| Potential Energy | -1935.87871273 | Eh |
| Kinetic Energy | 965.59072792 | Eh |
| Virial Ratio | 2.00486465 | |
| Dispersion correction | -0.023958759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.14710 | 20.53218 | -0.61492 |
| y | 9.31381 | -8.60578 | 0.70803 |
| z | 2.16182 | -1.62726 | 0.53455 |
| μ [Debye] | 2.74371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2879848 | Eh |
| Final Single Point Energy | -970.31194356 | |
| CPCM Dielectric | -0.02261098 | Eh |
| Nuclear Repulsion | 1746.04291779 | Eh |
| Dispersion correction | -0.023958759 | Eh |
Report data
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