GENERAL INFO
| Title: | Methoprene_CONF250_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349659 |
| 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 | 1.426465 |
| O1 | C14 | 1.404645 |
| O2 | C20 | 1.441856 |
| O2 | C19 | 1.333045 |
| O3 | C19 | 1.212145 |
| C4 | C6 | 1.525384 |
| C4 | H23 | 1.093950 |
| C4 | C5 | 1.525246 |
| C4 | H24 | 1.093109 |
| C5 | H26 | 1.094383 |
| C5 | C7 | 1.532827 |
| C5 | H25 | 1.096346 |
| C6 | H27 | 1.097200 |
| C6 | C8 | 1.528751 |
| C6 | H28 | 1.094950 |
| C7 | C11 | 1.528331 |
| C7 | C10 | 1.528812 |
| C8 | C9 | 1.538137 |
| C8 | H29 | 1.097731 |
| C8 | C12 | 1.523679 |
| C9 | H31 | 1.094836 |
| C9 | C13 | 1.490507 |
| C9 | H30 | 1.096387 |
| C10 | H32 | 1.092411 |
| C10 | H34 | 1.091489 |
| C10 | H33 | 1.091257 |
| C11 | H35 | 1.091258 |
| C11 | H37 | 1.091612 |
| C11 | H36 | 1.091178 |
| C12 | H40 | 1.093271 |
| C12 | H39 | 1.090673 |
| C12 | H38 | 1.091957 |
| C13 | C15 | 1.337078 |
| C13 | H41 | 1.087030 |
| C14 | H44 | 1.095502 |
| C14 | H42 | 1.095298 |
| C14 | H43 | 1.091251 |
| C15 | C16 | 1.461127 |
| C15 | H45 | 1.086856 |
| C16 | C18 | 1.350609 |
| C16 | C17 | 1.495877 |
| C17 | H48 | 1.091898 |
| C17 | H46 | 1.091832 |
| C17 | H47 | 1.082821 |
| C18 | H49 | 1.084397 |
| C18 | C19 | 1.466428 |
| C20 | H50 | 1.092607 |
| C20 | C21 | 1.516951 |
| C20 | C22 | 1.513736 |
| C21 | H52 | 1.090825 |
| C21 | H51 | 1.091688 |
| C21 | H53 | 1.090078 |
| C22 | H56 | 1.090937 |
| C22 | H55 | 1.090167 |
| C22 | H54 | 1.091779 |
Solvation input
| CPCM Dielectric | -0.02237397Eh |
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 | -970.28902744 | Eh |
| Nuclear Repulsion | 1766.42888327 | Eh |
| Electronic Energy | -2736.71791071 | Eh |
| One Electron Energy | -4825.69371147 | Eh |
| Two Electron Energy | 2088.97580076 | Eh |
| Potential Energy | -1935.88427061 | Eh |
| Kinetic Energy | 965.59524316 | Eh |
| Virial Ratio | 2.00486103 | |
| Dispersion correction | -0.023359993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.75477 | 20.60032 | -1.15445 |
| y | 12.36479 | -12.08316 | 0.28163 |
| z | 6.37610 | -5.26449 | 1.11161 |
| μ [Debye] | 4.13600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28902744 | Eh |
| Final Single Point Energy | -970.31238744 | |
| CPCM Dielectric | -0.02237397 | Eh |
| Nuclear Repulsion | 1766.42888327 | Eh |
| Dispersion correction | -0.023359993 | Eh |
Report data
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