GENERAL INFO
| Title: | Methoprene_CONF240_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349827 |
| 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 | 1.398437 |
| O1 | C7 | 1.420476 |
| O2 | C20 | 1.434824 |
| O2 | C19 | 1.337644 |
| O3 | C19 | 1.205963 |
| C4 | H23 | 1.093762 |
| C4 | H24 | 1.093265 |
| C4 | C6 | 1.524233 |
| C4 | C5 | 1.525030 |
| C5 | H26 | 1.094578 |
| C5 | H25 | 1.096121 |
| C5 | C7 | 1.536727 |
| C6 | H28 | 1.094245 |
| C6 | H27 | 1.096973 |
| C6 | C8 | 1.529167 |
| C7 | C11 | 1.524823 |
| C7 | C10 | 1.530936 |
| C8 | H29 | 1.097627 |
| C8 | C9 | 1.540308 |
| C8 | C12 | 1.524306 |
| C9 | H30 | 1.094962 |
| C9 | H31 | 1.094473 |
| C9 | C13 | 1.491335 |
| C10 | H32 | 1.091330 |
| C10 | H33 | 1.090626 |
| C10 | H34 | 1.090877 |
| C11 | H35 | 1.090667 |
| C11 | H36 | 1.089939 |
| C11 | H37 | 1.090690 |
| C12 | H39 | 1.092385 |
| C12 | H38 | 1.090062 |
| C12 | H40 | 1.091075 |
| C13 | C15 | 1.335362 |
| C13 | H41 | 1.086189 |
| C14 | H42 | 1.089505 |
| C14 | H43 | 1.096603 |
| C14 | H44 | 1.095603 |
| C15 | H45 | 1.086595 |
| C15 | C16 | 1.461313 |
| C16 | C17 | 1.496758 |
| C16 | C18 | 1.347364 |
| C17 | H47 | 1.082470 |
| C17 | H46 | 1.091952 |
| C17 | H48 | 1.091259 |
| C18 | C19 | 1.471310 |
| C18 | H49 | 1.083506 |
| C20 | C21 | 1.518782 |
| C20 | C22 | 1.515693 |
| C20 | H50 | 1.093027 |
| C21 | H53 | 1.090918 |
| C21 | H52 | 1.088738 |
| C21 | H51 | 1.090606 |
| C22 | H56 | 1.090762 |
| C22 | H54 | 1.090053 |
| C22 | H55 | 1.089734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26916307 | Eh |
| Nuclear Repulsion | 1811.48097432 | Eh |
| Electronic Energy | -2781.75013740 | Eh |
| One Electron Energy | -4914.87927985 | Eh |
| Two Electron Energy | 2133.12914246 | Eh |
| Potential Energy | -1935.91979161 | Eh |
| Kinetic Energy | 965.65062854 | Eh |
| Virial Ratio | 2.00478282 | |
| Dispersion correction | -0.024118888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.55214 | 17.28119 | -0.27095 |
| y | 10.59727 | -10.68266 | -0.08539 |
| z | 6.30165 | -5.50489 | 0.79675 |
| μ [Debye] | 2.15007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26916307 | Eh |
| Final Single Point Energy | -970.29328196 | |
| Nuclear Repulsion | 1811.48097432 | Eh |
| Dispersion correction | -0.024118888 | Eh |
Report data
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