GENERAL INFO
| Title: | Methoprene_CONF590_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349587 |
| 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 | 1.430690 |
| O1 | C14 | 1.405015 |
| O2 | C19 | 1.332769 |
| O2 | C20 | 1.442593 |
| O3 | C19 | 1.212375 |
| C4 | C6 | 1.525320 |
| C4 | H23 | 1.094616 |
| C4 | C5 | 1.523800 |
| C4 | H24 | 1.092886 |
| C5 | C7 | 1.534427 |
| C5 | H26 | 1.095977 |
| C5 | H25 | 1.095857 |
| C6 | C8 | 1.528946 |
| C6 | H27 | 1.096670 |
| C6 | H28 | 1.095623 |
| C7 | C10 | 1.526442 |
| C7 | C11 | 1.527830 |
| C8 | C9 | 1.537105 |
| C8 | H29 | 1.097532 |
| C8 | C12 | 1.523616 |
| C9 | H30 | 1.094680 |
| C9 | C13 | 1.489913 |
| C9 | H31 | 1.096364 |
| C10 | H32 | 1.093154 |
| C10 | H34 | 1.091967 |
| C10 | H33 | 1.090856 |
| C11 | H36 | 1.091610 |
| C11 | H35 | 1.090595 |
| C11 | H37 | 1.092436 |
| C12 | H40 | 1.090793 |
| C12 | H39 | 1.091688 |
| C12 | H38 | 1.094029 |
| C13 | C15 | 1.337007 |
| C13 | H41 | 1.086960 |
| C14 | H43 | 1.091381 |
| C14 | H44 | 1.095272 |
| C14 | H42 | 1.095170 |
| C15 | H45 | 1.086707 |
| C15 | C16 | 1.461140 |
| C16 | C17 | 1.495594 |
| C16 | C18 | 1.350483 |
| C17 | H48 | 1.092113 |
| C17 | H47 | 1.083268 |
| C17 | H46 | 1.091952 |
| C18 | H49 | 1.084506 |
| C18 | C19 | 1.466663 |
| C20 | H50 | 1.092454 |
| C20 | C22 | 1.516710 |
| C20 | C21 | 1.513636 |
| C21 | H51 | 1.090370 |
| C21 | H53 | 1.091906 |
| C21 | H52 | 1.090957 |
| C22 | H56 | 1.090480 |
| C22 | H55 | 1.090914 |
| C22 | H54 | 1.091904 |
Solvation input
| CPCM Dielectric | -0.02326684Eh |
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 | -970.28857163 | Eh |
| Nuclear Repulsion | 1706.85354753 | Eh |
| Electronic Energy | -2677.14211916 | Eh |
| One Electron Energy | -4706.07434579 | Eh |
| Two Electron Energy | 2028.93222662 | Eh |
| Potential Energy | -1935.87598860 | Eh |
| Kinetic Energy | 965.58741697 | Eh |
| Virial Ratio | 2.00486870 | |
| Dispersion correction | -0.023160475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.40163 | 21.84392 | -0.55771 |
| y | 15.67585 | -14.67660 | 0.99925 |
| z | 6.92418 | -6.43620 | 0.48797 |
| μ [Debye] | 3.16212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28857163 | Eh |
| Final Single Point Energy | -970.31173211 | |
| CPCM Dielectric | -0.02326684 | Eh |
| Nuclear Repulsion | 1706.85354753 | Eh |
| Dispersion correction | -0.023160475 | Eh |
Report data
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