GENERAL INFO
| Title: | Methoprene_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349854 |
| 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 | 1.397666 |
| O1 | C7 | 1.420412 |
| O2 | C20 | 1.434997 |
| O2 | C19 | 1.337652 |
| O3 | C19 | 1.206087 |
| C4 | C5 | 1.523653 |
| C4 | H23 | 1.094333 |
| C4 | H24 | 1.092164 |
| C4 | C6 | 1.524458 |
| C5 | H26 | 1.096095 |
| C5 | H25 | 1.094775 |
| C5 | C7 | 1.538403 |
| C6 | C8 | 1.528888 |
| C6 | H27 | 1.097188 |
| C6 | H28 | 1.095015 |
| C7 | C10 | 1.525096 |
| C7 | C11 | 1.530405 |
| C8 | H29 | 1.098052 |
| C8 | C12 | 1.525152 |
| C8 | C9 | 1.535548 |
| C9 | H30 | 1.096541 |
| C9 | H31 | 1.094744 |
| C9 | C13 | 1.491644 |
| C10 | H33 | 1.089817 |
| C10 | H34 | 1.090509 |
| C10 | H32 | 1.090693 |
| C11 | H36 | 1.091258 |
| C11 | H37 | 1.091351 |
| C11 | H35 | 1.090600 |
| C12 | H39 | 1.089423 |
| C12 | H40 | 1.092587 |
| C12 | H38 | 1.091143 |
| C13 | H41 | 1.086746 |
| C13 | C15 | 1.335404 |
| C14 | H44 | 1.095985 |
| C14 | H43 | 1.089916 |
| C14 | H42 | 1.096785 |
| C15 | H45 | 1.086476 |
| C15 | C16 | 1.461801 |
| C16 | C18 | 1.347566 |
| C16 | C17 | 1.496800 |
| C17 | H48 | 1.082347 |
| C17 | H47 | 1.091413 |
| C17 | H46 | 1.091796 |
| C18 | C19 | 1.472254 |
| C18 | H49 | 1.083812 |
| C20 | C21 | 1.516346 |
| C20 | H50 | 1.093338 |
| C20 | C22 | 1.518805 |
| C21 | H53 | 1.090904 |
| C21 | H51 | 1.090019 |
| C21 | H52 | 1.089825 |
| C22 | H56 | 1.091042 |
| C22 | H54 | 1.090604 |
| C22 | H55 | 1.088485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27004652 | Eh |
| Nuclear Repulsion | 1758.23039311 | Eh |
| Electronic Energy | -2728.50043963 | Eh |
| One Electron Energy | -4808.40618350 | Eh |
| Two Electron Energy | 2079.90574388 | Eh |
| Potential Energy | -1935.90940492 | Eh |
| Kinetic Energy | 965.63935841 | Eh |
| Virial Ratio | 2.00479546 | |
| Dispersion correction | -0.023614850 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.99891 | 18.87509 | -0.12382 |
| y | 8.24033 | -8.29424 | -0.05391 |
| z | 4.07832 | -3.38489 | 0.69343 |
| μ [Debye] | 1.79568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27004652 | Eh |
| Final Single Point Energy | -970.29366137 | |
| Nuclear Repulsion | 1758.23039311 | Eh |
| Dispersion correction | -0.023614850 | Eh |
Report data
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