GENERAL INFO
| Title: | Methoprene_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349674 |
| 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 | 1.427420 |
| O1 | C14 | 1.404938 |
| O2 | C20 | 1.442715 |
| O2 | C19 | 1.333041 |
| O3 | C19 | 1.212464 |
| C4 | H23 | 1.094323 |
| C4 | H24 | 1.093397 |
| C4 | C6 | 1.524730 |
| C4 | C5 | 1.525480 |
| C5 | H25 | 1.095580 |
| C5 | H26 | 1.094321 |
| C5 | C7 | 1.536328 |
| C6 | H28 | 1.094556 |
| C6 | H27 | 1.096822 |
| C6 | C8 | 1.529955 |
| C7 | C11 | 1.524036 |
| C7 | C10 | 1.528364 |
| C8 | H29 | 1.097502 |
| C8 | C9 | 1.540465 |
| C8 | C12 | 1.523450 |
| C9 | H30 | 1.095292 |
| C9 | H31 | 1.094346 |
| C9 | C13 | 1.490169 |
| C10 | H32 | 1.091719 |
| C10 | H34 | 1.092287 |
| C10 | H33 | 1.091081 |
| C11 | H35 | 1.091920 |
| C11 | H36 | 1.091114 |
| C11 | H37 | 1.090656 |
| C12 | H39 | 1.092929 |
| C12 | H38 | 1.091072 |
| C12 | H40 | 1.091733 |
| C13 | C15 | 1.337106 |
| C13 | H41 | 1.086524 |
| C14 | H43 | 1.090838 |
| C14 | H44 | 1.095299 |
| C14 | H42 | 1.095253 |
| C15 | H45 | 1.086764 |
| C15 | C16 | 1.461520 |
| C16 | C17 | 1.495352 |
| C16 | C18 | 1.350620 |
| C17 | H46 | 1.082635 |
| C17 | H48 | 1.091848 |
| C17 | H47 | 1.091489 |
| C18 | C19 | 1.466558 |
| C18 | H49 | 1.084094 |
| C20 | H50 | 1.092717 |
| C20 | C21 | 1.516760 |
| C20 | C22 | 1.514085 |
| C21 | H52 | 1.091446 |
| C21 | H53 | 1.090732 |
| C21 | H51 | 1.090011 |
| C22 | H56 | 1.091495 |
| C22 | H54 | 1.090307 |
| C22 | H55 | 1.090654 |
Solvation input
| CPCM Dielectric | -0.02252850Eh |
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 | -970.28853574 | Eh |
| Nuclear Repulsion | 1806.21860726 | Eh |
| Electronic Energy | -2776.50714300 | Eh |
| One Electron Energy | -4904.81906400 | Eh |
| Two Electron Energy | 2128.31192100 | Eh |
| Potential Energy | -1935.88765525 | Eh |
| Kinetic Energy | 965.59911951 | Eh |
| Virial Ratio | 2.00485648 | |
| Dispersion correction | -0.024081126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.68937 | 17.27885 | -0.41052 |
| y | 10.45448 | -10.66097 | -0.20649 |
| z | 6.52396 | -5.28777 | 1.23619 |
| μ [Debye] | 3.35222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28853574 | Eh |
| Final Single Point Energy | -970.31261687 | |
| CPCM Dielectric | -0.0225285 | Eh |
| Nuclear Repulsion | 1806.21860726 | Eh |
| Dispersion correction | -0.024081126 | Eh |
Report data
This HTML file
