GENERAL INFO
| Title: | Methoprene_CONF161_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349856 |
| 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 | 1.398015 |
| O1 | C7 | 1.420163 |
| O2 | C20 | 1.435150 |
| O2 | C19 | 1.337422 |
| O3 | C19 | 1.205925 |
| C4 | C5 | 1.524342 |
| C4 | H23 | 1.093827 |
| C4 | H24 | 1.092783 |
| C4 | C6 | 1.524187 |
| C5 | H25 | 1.095954 |
| C5 | C7 | 1.536909 |
| C5 | H26 | 1.094627 |
| C6 | H27 | 1.097062 |
| C6 | C8 | 1.529361 |
| C6 | H28 | 1.094749 |
| C7 | C11 | 1.525294 |
| C7 | C10 | 1.530647 |
| C8 | H29 | 1.097956 |
| C8 | C9 | 1.537008 |
| C8 | C12 | 1.524824 |
| C9 | H31 | 1.094647 |
| C9 | H30 | 1.096071 |
| C9 | C13 | 1.491143 |
| C10 | H32 | 1.091288 |
| C10 | H33 | 1.090534 |
| C10 | H34 | 1.091021 |
| C11 | H36 | 1.090511 |
| C11 | H35 | 1.089744 |
| C11 | H37 | 1.090639 |
| C12 | H38 | 1.089702 |
| C12 | H39 | 1.092481 |
| C12 | H40 | 1.091054 |
| C13 | H41 | 1.086582 |
| C13 | C15 | 1.335116 |
| C14 | H42 | 1.089654 |
| C14 | H43 | 1.096479 |
| C14 | H44 | 1.095677 |
| C15 | C16 | 1.461398 |
| C15 | H45 | 1.086437 |
| C16 | C18 | 1.347277 |
| C16 | C17 | 1.496976 |
| C17 | H47 | 1.091538 |
| C17 | H46 | 1.082278 |
| C17 | H48 | 1.091588 |
| C18 | H49 | 1.083768 |
| C18 | C19 | 1.471199 |
| C20 | H50 | 1.092970 |
| C20 | C21 | 1.518719 |
| C20 | C22 | 1.515712 |
| C21 | H51 | 1.088732 |
| C21 | H53 | 1.090592 |
| C21 | H52 | 1.091039 |
| C22 | H54 | 1.089805 |
| C22 | H56 | 1.090000 |
| C22 | H55 | 1.090764 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27002113 | Eh |
| Nuclear Repulsion | 1781.87260198 | Eh |
| Electronic Energy | -2752.14262311 | Eh |
| One Electron Energy | -4855.67938154 | Eh |
| Two Electron Energy | 2103.53675843 | Eh |
| Potential Energy | -1935.92479799 | Eh |
| Kinetic Energy | 965.65477686 | Eh |
| Virial Ratio | 2.00477939 | |
| Dispersion correction | -0.023779719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.81642 | 18.62889 | -0.18754 |
| y | 9.62823 | -9.80107 | -0.17284 |
| z | 5.97298 | -5.21529 | 0.75769 |
| μ [Debye] | 2.03206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27002113 | Eh |
| Final Single Point Energy | -970.29380085 | |
| Nuclear Repulsion | 1781.87260198 | Eh |
| Dispersion correction | -0.023779719 | Eh |
Report data
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