GENERAL INFO
| Title: | Methoprene_CONF203_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349840 |
| 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 | 1.397227 |
| O1 | C7 | 1.419022 |
| O2 | C20 | 1.434866 |
| O2 | C19 | 1.337869 |
| O3 | C19 | 1.205986 |
| C4 | C5 | 1.524348 |
| C4 | H23 | 1.094912 |
| C4 | H24 | 1.091182 |
| C4 | C6 | 1.524453 |
| C5 | C7 | 1.532343 |
| C5 | H26 | 1.095210 |
| C5 | H25 | 1.094885 |
| C6 | H27 | 1.096940 |
| C6 | C8 | 1.528216 |
| C6 | H28 | 1.094538 |
| C7 | C10 | 1.530628 |
| C7 | C11 | 1.530754 |
| C8 | H29 | 1.098104 |
| C8 | C9 | 1.538093 |
| C8 | C12 | 1.524541 |
| C9 | H30 | 1.095834 |
| C9 | C13 | 1.491406 |
| C9 | H31 | 1.094591 |
| C10 | H33 | 1.090793 |
| C10 | H32 | 1.090538 |
| C10 | H34 | 1.091252 |
| C11 | H37 | 1.090746 |
| C11 | H35 | 1.091231 |
| C11 | H36 | 1.090913 |
| C12 | H40 | 1.089549 |
| C12 | H38 | 1.092473 |
| C12 | H39 | 1.091190 |
| C13 | C15 | 1.335413 |
| C13 | H41 | 1.086639 |
| C14 | H44 | 1.096204 |
| C14 | H42 | 1.089905 |
| C14 | H43 | 1.095865 |
| C15 | H45 | 1.086414 |
| C15 | C16 | 1.461444 |
| C16 | C17 | 1.496982 |
| C16 | C18 | 1.347434 |
| C17 | H48 | 1.091697 |
| C17 | H47 | 1.082428 |
| C17 | H46 | 1.091694 |
| C18 | H49 | 1.083666 |
| C18 | C19 | 1.471621 |
| C20 | C22 | 1.516179 |
| C20 | C21 | 1.518607 |
| C20 | H50 | 1.093092 |
| C21 | H53 | 1.088609 |
| C21 | H52 | 1.090556 |
| C21 | H51 | 1.090917 |
| C22 | H54 | 1.090730 |
| C22 | H55 | 1.090033 |
| C22 | H56 | 1.089722 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26984908 | Eh |
| Nuclear Repulsion | 1765.70279564 | Eh |
| Electronic Energy | -2735.97264472 | Eh |
| One Electron Energy | -4823.53024477 | Eh |
| Two Electron Energy | 2087.55760004 | Eh |
| Potential Energy | -1935.92055310 | Eh |
| Kinetic Energy | 965.65070402 | Eh |
| Virial Ratio | 2.00478345 | |
| Dispersion correction | -0.023365105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.49460 | 19.00907 | -0.48553 |
| y | 13.24150 | -12.87790 | 0.36359 |
| z | 2.25549 | -2.05246 | 0.20303 |
| μ [Debye] | 1.62588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26984908 | Eh |
| Final Single Point Energy | -970.29321419 | |
| Nuclear Repulsion | 1765.70279564 | Eh |
| Dispersion correction | -0.023365105 | Eh |
Report data
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