GENERAL INFO
| Title: | Methoprene_CONF429_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349785 |
| 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 | 1.398550 |
| O1 | C7 | 1.422426 |
| O2 | C20 | 1.434927 |
| O2 | C19 | 1.337367 |
| O3 | C19 | 1.205959 |
| C4 | H23 | 1.091459 |
| C4 | C5 | 1.525222 |
| C4 | H24 | 1.094063 |
| C4 | C6 | 1.523819 |
| C5 | H25 | 1.095348 |
| C5 | H26 | 1.095198 |
| C5 | C7 | 1.536204 |
| C6 | H28 | 1.095884 |
| C6 | H27 | 1.095026 |
| C6 | C8 | 1.529005 |
| C7 | C10 | 1.524535 |
| C7 | C11 | 1.531866 |
| C8 | H29 | 1.096221 |
| C8 | C9 | 1.542570 |
| C8 | C12 | 1.525933 |
| C9 | H31 | 1.095322 |
| C9 | H30 | 1.092336 |
| C9 | C13 | 1.492819 |
| C10 | H32 | 1.090633 |
| C10 | H34 | 1.089566 |
| C10 | H33 | 1.091030 |
| C11 | H36 | 1.091129 |
| C11 | H37 | 1.091871 |
| C11 | H35 | 1.090129 |
| C12 | H40 | 1.091904 |
| C12 | H39 | 1.090776 |
| C12 | H38 | 1.091123 |
| C13 | H41 | 1.085742 |
| C13 | C15 | 1.335718 |
| C14 | H42 | 1.095920 |
| C14 | H44 | 1.090067 |
| C14 | H43 | 1.096027 |
| C15 | C16 | 1.460302 |
| C15 | H45 | 1.086891 |
| C16 | C17 | 1.496443 |
| C16 | C18 | 1.347429 |
| C17 | H46 | 1.082454 |
| C17 | H47 | 1.092025 |
| C17 | H48 | 1.091390 |
| C18 | C19 | 1.471235 |
| C18 | H49 | 1.084095 |
| C20 | H50 | 1.093194 |
| C20 | C22 | 1.515986 |
| C20 | C21 | 1.518921 |
| C21 | H52 | 1.090581 |
| C21 | H53 | 1.088631 |
| C21 | H51 | 1.091002 |
| C22 | H55 | 1.090838 |
| C22 | H54 | 1.089892 |
| C22 | H56 | 1.089965 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26673892 | Eh |
| Nuclear Repulsion | 1882.00615783 | Eh |
| Electronic Energy | -2852.27289675 | Eh |
| One Electron Energy | -5055.80405815 | Eh |
| Two Electron Energy | 2203.53116140 | Eh |
| Potential Energy | -1935.91920778 | Eh |
| Kinetic Energy | 965.65246886 | Eh |
| Virial Ratio | 2.00477840 | |
| Dispersion correction | -0.026478093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71867 | 12.36030 | -0.35836 |
| y | 4.50386 | -4.70196 | -0.19809 |
| z | -0.60781 | 0.20269 | -0.40512 |
| μ [Debye] | 1.46411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26673892 | Eh |
| Final Single Point Energy | -970.29321701 | |
| Nuclear Repulsion | 1882.00615783 | Eh |
| Dispersion correction | -0.026478093 | Eh |
Report data
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