GENERAL INFO
| Title: | Methoprene_CONF392_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349626 |
| 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 | 1.404542 |
| O1 | C7 | 1.426963 |
| O2 | C20 | 1.442485 |
| O2 | C19 | 1.333124 |
| O3 | C19 | 1.212713 |
| C4 | H24 | 1.093512 |
| C4 | H23 | 1.092625 |
| C4 | C6 | 1.526805 |
| C4 | C5 | 1.526151 |
| C5 | H26 | 1.093492 |
| C5 | H25 | 1.096609 |
| C5 | C7 | 1.534019 |
| C6 | H27 | 1.095466 |
| C6 | H28 | 1.095889 |
| C6 | C8 | 1.530835 |
| C7 | C10 | 1.528467 |
| C7 | C11 | 1.528376 |
| C8 | H29 | 1.096531 |
| C8 | C12 | 1.524480 |
| C8 | C9 | 1.537132 |
| C9 | H31 | 1.095343 |
| C9 | C13 | 1.490296 |
| C9 | H30 | 1.094773 |
| C10 | H33 | 1.092039 |
| C10 | H32 | 1.091463 |
| C10 | H34 | 1.091077 |
| C11 | H37 | 1.091597 |
| C11 | H35 | 1.091322 |
| C11 | H36 | 1.091262 |
| C12 | H40 | 1.091618 |
| C12 | H38 | 1.093362 |
| C12 | H39 | 1.091088 |
| C13 | C15 | 1.337373 |
| C13 | H41 | 1.086908 |
| C14 | H42 | 1.095160 |
| C14 | H43 | 1.090875 |
| C14 | H44 | 1.095420 |
| C15 | H45 | 1.086761 |
| C15 | C16 | 1.461359 |
| C16 | C17 | 1.495906 |
| C16 | C18 | 1.350843 |
| C17 | H48 | 1.082841 |
| C17 | H46 | 1.091732 |
| C17 | H47 | 1.091683 |
| C18 | C19 | 1.466871 |
| C18 | H49 | 1.084553 |
| C20 | C21 | 1.513851 |
| C20 | C22 | 1.516855 |
| C20 | H50 | 1.092557 |
| C21 | H51 | 1.091689 |
| C21 | H52 | 1.090111 |
| C21 | H53 | 1.090728 |
| C22 | H56 | 1.090755 |
| C22 | H54 | 1.089992 |
| C22 | H55 | 1.091600 |
Solvation input
| CPCM Dielectric | -0.02252670Eh |
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 | -970.28800027 | Eh |
| Nuclear Repulsion | 1744.09533133 | Eh |
| Electronic Energy | -2714.38333159 | Eh |
| One Electron Energy | -4780.64758830 | Eh |
| Two Electron Energy | 2066.26425671 | Eh |
| Potential Energy | -1935.87796528 | Eh |
| Kinetic Energy | 965.58996501 | Eh |
| Virial Ratio | 2.00486546 | |
| Dispersion correction | -0.023918123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.45293 | 21.77214 | -0.68078 |
| y | 6.93761 | -6.22375 | 0.71386 |
| z | 1.18732 | -0.72844 | 0.45887 |
| μ [Debye] | 2.76534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28800027 | Eh |
| Final Single Point Energy | -970.31191839 | |
| CPCM Dielectric | -0.0225267 | Eh |
| Nuclear Repulsion | 1744.09533133 | Eh |
| Dispersion correction | -0.023918123 | Eh |
Report data
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