GENERAL INFO
| Title: | Methoprene_CONF173_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349696 |
| 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 | 1.404752 |
| O1 | C7 | 1.427382 |
| O2 | C20 | 1.443202 |
| O2 | C19 | 1.332822 |
| O3 | C19 | 1.212443 |
| C4 | C5 | 1.524155 |
| C4 | H23 | 1.093977 |
| C4 | H24 | 1.092346 |
| C4 | C6 | 1.524525 |
| C5 | H26 | 1.095588 |
| C5 | H25 | 1.094583 |
| C5 | C7 | 1.537294 |
| C6 | C8 | 1.529241 |
| C6 | H27 | 1.096570 |
| C6 | H28 | 1.095264 |
| C7 | C10 | 1.524262 |
| C7 | C11 | 1.528341 |
| C8 | H29 | 1.097587 |
| C8 | C12 | 1.524266 |
| C8 | C9 | 1.535961 |
| C9 | H30 | 1.096624 |
| C9 | H31 | 1.094504 |
| C9 | C13 | 1.490724 |
| C10 | H33 | 1.090867 |
| C10 | H34 | 1.090537 |
| C10 | H32 | 1.091886 |
| C11 | H36 | 1.091894 |
| C11 | H37 | 1.091405 |
| C11 | H35 | 1.090654 |
| C12 | H39 | 1.090175 |
| C12 | H40 | 1.092886 |
| C12 | H38 | 1.091681 |
| C13 | H41 | 1.086781 |
| C13 | C15 | 1.337468 |
| C14 | H44 | 1.095369 |
| C14 | H43 | 1.090804 |
| C14 | H42 | 1.095203 |
| C15 | H45 | 1.086663 |
| C15 | C16 | 1.461960 |
| C16 | C18 | 1.351064 |
| C16 | C17 | 1.495294 |
| C17 | H48 | 1.082426 |
| C17 | H47 | 1.091281 |
| C17 | H46 | 1.091798 |
| C18 | C19 | 1.467215 |
| C18 | H49 | 1.084112 |
| C20 | C21 | 1.514232 |
| C20 | H50 | 1.092718 |
| C20 | C22 | 1.516532 |
| C21 | H53 | 1.091478 |
| C21 | H51 | 1.090193 |
| C21 | H52 | 1.090621 |
| C22 | H56 | 1.091426 |
| C22 | H54 | 1.090645 |
| C22 | H55 | 1.089696 |
Solvation input
| CPCM Dielectric | -0.02286491Eh |
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 | -970.28957110 | Eh |
| Nuclear Repulsion | 1756.64040506 | Eh |
| Electronic Energy | -2726.92997616 | Eh |
| One Electron Energy | -4805.69296100 | Eh |
| Two Electron Energy | 2078.76298485 | Eh |
| Potential Energy | -1935.88816106 | Eh |
| Kinetic Energy | 965.59858996 | Eh |
| Virial Ratio | 2.00485811 | |
| Dispersion correction | -0.023597237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.01014 | 18.86140 | -0.14874 |
| y | 8.25115 | -8.39096 | -0.13981 |
| z | 4.16753 | -3.15962 | 1.00791 |
| μ [Debye] | 2.61393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2895711 | Eh |
| Final Single Point Energy | -970.31316833 | |
| CPCM Dielectric | -0.02286491 | Eh |
| Nuclear Repulsion | 1756.64040506 | Eh |
| Dispersion correction | -0.023597237 | Eh |
Report data
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