GENERAL INFO
| Title: | Methoprene_CONF713_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349733 |
| 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 | 1.397454 |
| O1 | C7 | 1.422471 |
| O2 | C20 | 1.434640 |
| O2 | C19 | 1.337857 |
| O3 | C19 | 1.205767 |
| C4 | H23 | 1.092437 |
| C4 | H24 | 1.094385 |
| C4 | C5 | 1.523728 |
| C4 | C6 | 1.523863 |
| C5 | C7 | 1.534482 |
| C5 | H26 | 1.094518 |
| C5 | H25 | 1.094926 |
| C6 | H28 | 1.095077 |
| C6 | H27 | 1.095060 |
| C6 | C8 | 1.528975 |
| C7 | C10 | 1.529518 |
| C7 | C11 | 1.529049 |
| C8 | C9 | 1.541843 |
| C8 | H29 | 1.096458 |
| C8 | C12 | 1.525789 |
| C9 | C13 | 1.492970 |
| C9 | H30 | 1.092128 |
| C9 | H31 | 1.095092 |
| C10 | H32 | 1.091129 |
| C10 | H34 | 1.090289 |
| C10 | H33 | 1.091115 |
| C11 | H36 | 1.091660 |
| C11 | H37 | 1.090119 |
| C11 | H35 | 1.091266 |
| C12 | H40 | 1.091398 |
| C12 | H38 | 1.090614 |
| C12 | H39 | 1.091830 |
| C13 | H41 | 1.085582 |
| C13 | C15 | 1.335622 |
| C14 | H44 | 1.095927 |
| C14 | H43 | 1.096430 |
| C14 | H42 | 1.089988 |
| C15 | C16 | 1.460632 |
| C15 | H45 | 1.086879 |
| C16 | C18 | 1.347246 |
| C16 | C17 | 1.496641 |
| C17 | H48 | 1.092101 |
| C17 | H47 | 1.082589 |
| C17 | H46 | 1.091348 |
| C18 | H49 | 1.084074 |
| C18 | C19 | 1.471089 |
| C20 | C22 | 1.518808 |
| C20 | C21 | 1.515844 |
| C20 | H50 | 1.093017 |
| C21 | H52 | 1.089829 |
| C21 | H51 | 1.089956 |
| C21 | H53 | 1.090885 |
| C22 | H55 | 1.090592 |
| C22 | H54 | 1.091084 |
| C22 | H56 | 1.088734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26727641 | Eh |
| Nuclear Repulsion | 1854.42195942 | Eh |
| Electronic Energy | -2824.68923582 | Eh |
| One Electron Energy | -5000.75942764 | Eh |
| Two Electron Energy | 2176.07019182 | Eh |
| Potential Energy | -1935.91749869 | Eh |
| Kinetic Energy | 965.65022228 | Eh |
| Virial Ratio | 2.00478129 | |
| Dispersion correction | -0.025496115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.21656 | 13.72265 | -0.49391 |
| y | 9.60099 | -9.12939 | 0.47160 |
| z | 0.56472 | -1.16945 | -0.60472 |
| μ [Debye] | 2.31854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26727641 | Eh |
| Final Single Point Energy | -970.29277252 | |
| Nuclear Repulsion | 1854.42195942 | Eh |
| Dispersion correction | -0.025496115 | Eh |
Report data
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