GENERAL INFO
| Title: | Methoprene_CONF216_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349836 |
| 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 | 1.398797 |
| O1 | C7 | 1.420537 |
| O2 | C20 | 1.435179 |
| O2 | C19 | 1.337563 |
| O3 | C19 | 1.206013 |
| C4 | H23 | 1.093778 |
| C4 | H24 | 1.093190 |
| C4 | C6 | 1.524128 |
| C4 | C5 | 1.525039 |
| C5 | H26 | 1.094694 |
| C5 | H25 | 1.096127 |
| C5 | C7 | 1.537041 |
| C6 | H28 | 1.094330 |
| C6 | H27 | 1.097020 |
| C6 | C8 | 1.529183 |
| C7 | C11 | 1.524935 |
| C7 | C10 | 1.530899 |
| C8 | H29 | 1.097733 |
| C8 | C9 | 1.539809 |
| C8 | C12 | 1.524337 |
| C9 | H30 | 1.095260 |
| C9 | H31 | 1.094614 |
| C9 | C13 | 1.491200 |
| C10 | H32 | 1.091295 |
| C10 | H33 | 1.090632 |
| C10 | H34 | 1.091029 |
| C11 | H35 | 1.090664 |
| C11 | H36 | 1.089806 |
| C11 | H37 | 1.090545 |
| C12 | H39 | 1.092498 |
| C12 | H38 | 1.090041 |
| C12 | H40 | 1.091098 |
| C13 | C15 | 1.335216 |
| C13 | H41 | 1.086393 |
| C14 | H43 | 1.090183 |
| C14 | H44 | 1.097051 |
| C14 | H42 | 1.096248 |
| C15 | H45 | 1.086638 |
| C15 | C16 | 1.461352 |
| C16 | C17 | 1.497022 |
| C16 | C18 | 1.347402 |
| C17 | H46 | 1.082593 |
| C17 | H48 | 1.091920 |
| C17 | H47 | 1.091562 |
| C18 | C19 | 1.471554 |
| C18 | H49 | 1.084048 |
| C20 | C21 | 1.519029 |
| C20 | C22 | 1.516012 |
| C20 | H50 | 1.093211 |
| C21 | H52 | 1.091239 |
| C21 | H51 | 1.088826 |
| C21 | H53 | 1.090599 |
| C22 | H56 | 1.090900 |
| C22 | H54 | 1.090006 |
| C22 | H55 | 1.089871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26936824 | Eh |
| Nuclear Repulsion | 1803.90311122 | Eh |
| Electronic Energy | -2774.17247946 | Eh |
| One Electron Energy | -4899.72666508 | Eh |
| Two Electron Energy | 2125.55418562 | Eh |
| Potential Energy | -1935.91003724 | Eh |
| Kinetic Energy | 965.64066900 | Eh |
| Virial Ratio | 2.00479340 | |
| Dispersion correction | -0.024024415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.83428 | 17.58358 | -0.25070 |
| y | 10.57269 | -10.65569 | -0.08300 |
| z | 6.27330 | -5.47746 | 0.79584 |
| μ [Debye] | 2.13133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26936824 | Eh |
| Final Single Point Energy | -970.29339265 | |
| Nuclear Repulsion | 1803.90311122 | Eh |
| Dispersion correction | -0.024024415 | Eh |
Report data
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