GENERAL INFO
| Title: | Methoprene_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349834 |
| 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 | 1.400301 |
| O1 | C7 | 1.418880 |
| O2 | C19 | 1.337734 |
| O2 | C20 | 1.435093 |
| O3 | C19 | 1.207890 |
| C4 | H23 | 1.088841 |
| C4 | C5 | 1.524596 |
| C4 | H24 | 1.094472 |
| C4 | C6 | 1.525783 |
| C5 | H25 | 1.095242 |
| C5 | H26 | 1.094694 |
| C5 | C7 | 1.534002 |
| C6 | H28 | 1.096289 |
| C6 | H27 | 1.095357 |
| C6 | C8 | 1.535114 |
| C7 | C11 | 1.530387 |
| C7 | C10 | 1.530028 |
| C8 | H29 | 1.097431 |
| C8 | C9 | 1.540512 |
| C8 | C12 | 1.525529 |
| C9 | H30 | 1.096217 |
| C9 | C13 | 1.490413 |
| C9 | H31 | 1.094753 |
| C10 | H34 | 1.090866 |
| C10 | H32 | 1.091089 |
| C10 | H33 | 1.090455 |
| C11 | H35 | 1.091183 |
| C11 | H36 | 1.090231 |
| C11 | H37 | 1.090859 |
| C12 | H38 | 1.090570 |
| C12 | H39 | 1.092417 |
| C12 | H40 | 1.091337 |
| C13 | H41 | 1.086247 |
| C13 | C15 | 1.335640 |
| C14 | H43 | 1.095870 |
| C14 | H42 | 1.089743 |
| C14 | H44 | 1.096376 |
| C15 | H45 | 1.086354 |
| C15 | C16 | 1.461019 |
| C16 | C17 | 1.496313 |
| C16 | C18 | 1.348118 |
| C17 | H48 | 1.082596 |
| C17 | H46 | 1.091248 |
| C17 | H47 | 1.091862 |
| C18 | C19 | 1.469451 |
| C18 | H49 | 1.083926 |
| C20 | C21 | 1.516491 |
| C20 | H50 | 1.093460 |
| C20 | C22 | 1.518781 |
| C21 | H52 | 1.090121 |
| C21 | H53 | 1.089846 |
| C21 | H51 | 1.090969 |
| C22 | H54 | 1.088759 |
| C22 | H55 | 1.091343 |
| C22 | H56 | 1.090657 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26776758 | Eh |
| Nuclear Repulsion | 1911.85837110 | Eh |
| Electronic Energy | -2882.12613868 | Eh |
| One Electron Energy | -5116.25746857 | Eh |
| Two Electron Energy | 2234.13132989 | Eh |
| Potential Energy | -1935.90245486 | Eh |
| Kinetic Energy | 965.63468729 | Eh |
| Virial Ratio | 2.00479796 | |
| Dispersion correction | -0.027678934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.96173 | 14.46870 | -0.49303 |
| y | 6.18267 | -6.07558 | 0.10709 |
| z | 1.80889 | -1.51130 | 0.29759 |
| μ [Debye] | 1.48886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26776758 | Eh |
| Final Single Point Energy | -970.29544651 | |
| Nuclear Repulsion | 1911.8583711 | Eh |
| Dispersion correction | -0.027678934 | Eh |
Report data
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