GENERAL INFO
| Title: | Methoprene_CONF110_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349868 |
| 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 | C7 | 1.420647 |
| O1 | C14 | 1.396820 |
| O2 | C19 | 1.337339 |
| O2 | C20 | 1.434987 |
| O3 | C19 | 1.206503 |
| C4 | H24 | 1.092220 |
| C4 | H23 | 1.092344 |
| C4 | C5 | 1.523554 |
| C4 | C6 | 1.525836 |
| C5 | C7 | 1.533404 |
| C5 | H26 | 1.093716 |
| C5 | H25 | 1.095720 |
| C6 | H28 | 1.096081 |
| C6 | H27 | 1.095376 |
| C6 | C8 | 1.531484 |
| C7 | C10 | 1.530452 |
| C7 | C11 | 1.529887 |
| C8 | H29 | 1.096755 |
| C8 | C9 | 1.540100 |
| C8 | C12 | 1.526886 |
| C9 | H30 | 1.096696 |
| C9 | C13 | 1.491891 |
| C9 | H31 | 1.094606 |
| C10 | H33 | 1.091312 |
| C10 | H32 | 1.091117 |
| C10 | H34 | 1.091100 |
| C11 | H37 | 1.091423 |
| C11 | H35 | 1.090701 |
| C11 | H36 | 1.090557 |
| C12 | H38 | 1.090708 |
| C12 | H39 | 1.092382 |
| C12 | H40 | 1.091027 |
| C13 | H41 | 1.086472 |
| C13 | C15 | 1.335029 |
| C14 | H44 | 1.096321 |
| C14 | H43 | 1.089988 |
| C14 | H42 | 1.095863 |
| C15 | C16 | 1.460767 |
| C15 | H45 | 1.086536 |
| C16 | C18 | 1.347715 |
| C16 | C17 | 1.496930 |
| C17 | H48 | 1.091389 |
| C17 | H46 | 1.092664 |
| C17 | H47 | 1.082359 |
| C18 | C19 | 1.471969 |
| C18 | H49 | 1.083746 |
| C20 | H50 | 1.093138 |
| C20 | C21 | 1.518670 |
| C20 | C22 | 1.516056 |
| C21 | H51 | 1.090614 |
| C21 | H53 | 1.091059 |
| C21 | H52 | 1.088656 |
| C22 | H56 | 1.089774 |
| C22 | H55 | 1.090021 |
| C22 | H54 | 1.090771 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26627853 | Eh |
| Nuclear Repulsion | 1895.43998791 | Eh |
| Electronic Energy | -2865.70626644 | Eh |
| One Electron Energy | -5082.91698448 | Eh |
| Two Electron Energy | 2217.21071805 | Eh |
| Potential Energy | -1935.91340585 | Eh |
| Kinetic Energy | 965.64712732 | Eh |
| Virial Ratio | 2.00478348 | |
| Dispersion correction | -0.027909024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.64294 | 12.63622 | -0.00672 |
| y | 5.75914 | -5.92558 | -0.16644 |
| z | 3.13048 | -2.76916 | 0.36132 |
| μ [Debye] | 1.01131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26627853 | Eh |
| Final Single Point Energy | -970.29418755 | |
| Nuclear Repulsion | 1895.43998791 | Eh |
| Dispersion correction | -0.027909024 | Eh |
Report data
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