GENERAL INFO
| Title: | Methoprene_CONF721_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349731 |
| 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 | 1.419367 |
| O1 | C14 | 1.397355 |
| O2 | C20 | 1.434459 |
| O2 | C19 | 1.338033 |
| O3 | C19 | 1.205880 |
| C4 | C6 | 1.525025 |
| C4 | H23 | 1.093040 |
| C4 | C5 | 1.524085 |
| C4 | H24 | 1.092599 |
| C5 | H25 | 1.094699 |
| C5 | H26 | 1.095085 |
| C5 | C7 | 1.533246 |
| C6 | H28 | 1.096880 |
| C6 | H27 | 1.095140 |
| C6 | C8 | 1.531092 |
| C7 | C10 | 1.530619 |
| C7 | C11 | 1.530393 |
| C8 | C12 | 1.524782 |
| C8 | H29 | 1.096386 |
| C8 | C9 | 1.538259 |
| C9 | H31 | 1.091819 |
| C9 | C13 | 1.492982 |
| C9 | H30 | 1.096326 |
| C10 | H32 | 1.090508 |
| C10 | H33 | 1.091150 |
| C10 | H34 | 1.090256 |
| C11 | H36 | 1.091236 |
| C11 | H35 | 1.090686 |
| C11 | H37 | 1.090807 |
| C12 | H38 | 1.090298 |
| C12 | H39 | 1.090673 |
| C12 | H40 | 1.092603 |
| C13 | C15 | 1.335482 |
| C13 | H41 | 1.085145 |
| C14 | H44 | 1.089869 |
| C14 | H42 | 1.095988 |
| C14 | H43 | 1.096505 |
| C15 | H45 | 1.086828 |
| C15 | C16 | 1.460611 |
| C16 | C17 | 1.496592 |
| C16 | C18 | 1.347372 |
| C17 | H46 | 1.091903 |
| C17 | H47 | 1.082568 |
| C17 | H48 | 1.091418 |
| C18 | H49 | 1.083729 |
| C18 | C19 | 1.470880 |
| C20 | C21 | 1.516111 |
| C20 | H50 | 1.093401 |
| C20 | C22 | 1.518744 |
| C21 | H53 | 1.089948 |
| C21 | H52 | 1.090019 |
| C21 | H51 | 1.090851 |
| C22 | H54 | 1.088405 |
| C22 | H56 | 1.090629 |
| C22 | H55 | 1.090955 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26852076 | Eh |
| Nuclear Repulsion | 1746.67785683 | Eh |
| Electronic Energy | -2716.94637760 | Eh |
| One Electron Energy | -4785.39076525 | Eh |
| Two Electron Energy | 2068.44438766 | Eh |
| Potential Energy | -1935.91996539 | Eh |
| Kinetic Energy | 965.65144462 | Eh |
| Virial Ratio | 2.00478131 | |
| Dispersion correction | -0.023148497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.79233 | 20.21372 | -0.57861 |
| y | 12.46725 | -11.64110 | 0.82615 |
| z | 3.66508 | -3.15941 | 0.50567 |
| μ [Debye] | 2.86785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26852076 | Eh |
| Final Single Point Energy | -970.29166926 | |
| Nuclear Repulsion | 1746.67785683 | Eh |
| Dispersion correction | -0.023148497 | Eh |
Report data
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