GENERAL INFO
| Title: | Methoprene_CONF156_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349860 |
| 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 | 1.398099 |
| O1 | C7 | 1.420174 |
| O2 | C20 | 1.435004 |
| O2 | C19 | 1.337546 |
| O3 | C19 | 1.205916 |
| C4 | H23 | 1.093834 |
| C4 | H24 | 1.093001 |
| C4 | C6 | 1.524286 |
| C4 | C5 | 1.524667 |
| C5 | H26 | 1.094705 |
| C5 | H25 | 1.095968 |
| C5 | C7 | 1.537631 |
| C6 | H27 | 1.097057 |
| C6 | C8 | 1.529270 |
| C6 | H28 | 1.094405 |
| C7 | C11 | 1.525281 |
| C7 | C10 | 1.530443 |
| C8 | H29 | 1.097922 |
| C8 | C9 | 1.538469 |
| C8 | C12 | 1.524388 |
| C9 | H30 | 1.095788 |
| C9 | H31 | 1.094620 |
| C9 | C13 | 1.491253 |
| C10 | H32 | 1.091316 |
| C10 | H33 | 1.090558 |
| C10 | H34 | 1.091120 |
| C11 | H37 | 1.090570 |
| C11 | H35 | 1.090739 |
| C11 | H36 | 1.089836 |
| C12 | H38 | 1.089838 |
| C12 | H39 | 1.092514 |
| C12 | H40 | 1.091085 |
| C13 | C15 | 1.335226 |
| C13 | H41 | 1.086575 |
| C14 | H43 | 1.090004 |
| C14 | H44 | 1.096900 |
| C14 | H42 | 1.096025 |
| C15 | H45 | 1.086541 |
| C15 | C16 | 1.461384 |
| C16 | C17 | 1.497184 |
| C16 | C18 | 1.347382 |
| C17 | H47 | 1.082381 |
| C17 | H48 | 1.091556 |
| C17 | H46 | 1.091727 |
| C18 | H49 | 1.083899 |
| C18 | C19 | 1.471289 |
| C20 | C21 | 1.518989 |
| C20 | H50 | 1.093033 |
| C20 | C22 | 1.515916 |
| C21 | H51 | 1.088715 |
| C21 | H53 | 1.090598 |
| C21 | H52 | 1.091106 |
| C22 | H55 | 1.089839 |
| C22 | H54 | 1.090026 |
| C22 | H56 | 1.090795 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26992056 | Eh |
| Nuclear Repulsion | 1791.23827881 | Eh |
| Electronic Energy | -2761.50819937 | Eh |
| One Electron Energy | -4874.41663406 | Eh |
| Two Electron Energy | 2112.90843469 | Eh |
| Potential Energy | -1935.91754434 | Eh |
| Kinetic Energy | 965.64762378 | Eh |
| Virial Ratio | 2.00478673 | |
| Dispersion correction | -0.023900758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.10685 | 17.93334 | -0.17351 |
| y | 10.04787 | -10.18518 | -0.13731 |
| z | 6.06998 | -5.32498 | 0.74500 |
| μ [Debye] | 1.97540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26992056 | Eh |
| Final Single Point Energy | -970.29382132 | |
| Nuclear Repulsion | 1791.23827881 | Eh |
| Dispersion correction | -0.023900758 | Eh |
Report data
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