GENERAL INFO
| Title: | Methoprene_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349608 |
| 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 | 1.427254 |
| O1 | C14 | 1.404854 |
| O2 | C20 | 1.441731 |
| O2 | C19 | 1.333413 |
| O3 | C19 | 1.212263 |
| C4 | C5 | 1.524721 |
| C4 | H23 | 1.095008 |
| C4 | C6 | 1.525535 |
| C4 | H24 | 1.093323 |
| C5 | H25 | 1.095766 |
| C5 | H26 | 1.094895 |
| C5 | C7 | 1.536498 |
| C6 | H28 | 1.096160 |
| C6 | C8 | 1.528433 |
| C6 | H27 | 1.096406 |
| C7 | C10 | 1.528516 |
| C7 | C11 | 1.524356 |
| C8 | H29 | 1.096349 |
| C8 | C12 | 1.525485 |
| C8 | C9 | 1.539299 |
| C9 | C13 | 1.491636 |
| C9 | H30 | 1.093569 |
| C9 | H31 | 1.096333 |
| C10 | H32 | 1.091639 |
| C10 | H33 | 1.092555 |
| C10 | H34 | 1.092165 |
| C11 | H35 | 1.090601 |
| C11 | H36 | 1.092258 |
| C11 | H37 | 1.091319 |
| C12 | H40 | 1.092270 |
| C12 | H39 | 1.092481 |
| C12 | H38 | 1.090396 |
| C13 | C15 | 1.337506 |
| C13 | H41 | 1.085980 |
| C14 | H42 | 1.095580 |
| C14 | H43 | 1.091378 |
| C14 | H44 | 1.095643 |
| C15 | H45 | 1.086944 |
| C15 | C16 | 1.461369 |
| C16 | C17 | 1.495960 |
| C16 | C18 | 1.350683 |
| C17 | H47 | 1.083207 |
| C17 | H48 | 1.091920 |
| C17 | H46 | 1.091966 |
| C18 | C19 | 1.467242 |
| C18 | H49 | 1.084517 |
| C20 | H50 | 1.092660 |
| C20 | C22 | 1.513862 |
| C20 | C21 | 1.516674 |
| C21 | H52 | 1.090125 |
| C21 | H53 | 1.091779 |
| C21 | H51 | 1.090803 |
| C22 | H56 | 1.090183 |
| C22 | H54 | 1.090861 |
| C22 | H55 | 1.091707 |
Solvation input
| CPCM Dielectric | -0.02284624Eh |
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 | -970.28841382 | Eh |
| Nuclear Repulsion | 1762.20756407 | Eh |
| Electronic Energy | -2732.49597788 | Eh |
| One Electron Energy | -4816.82761382 | Eh |
| Two Electron Energy | 2084.33163593 | Eh |
| Potential Energy | -1935.87269233 | Eh |
| Kinetic Energy | 965.58427851 | Eh |
| Virial Ratio | 2.00487180 | |
| Dispersion correction | -0.023898692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.38629 | 17.33583 | -0.05045 |
| y | 10.29240 | -9.95803 | 0.33437 |
| z | -1.00710 | 0.11846 | -0.88863 |
| μ [Debye] | 2.41674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28841382 | Eh |
| Final Single Point Energy | -970.31231251 | |
| CPCM Dielectric | -0.02284624 | Eh |
| Nuclear Repulsion | 1762.20756407 | Eh |
| Dispersion correction | -0.023898692 | Eh |
Report data
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