GENERAL INFO
| Title: | Methoprene_CONF536_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349760 |
| 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 | 1.397230 |
| O1 | C7 | 1.421524 |
| O2 | C20 | 1.434912 |
| O2 | C19 | 1.337813 |
| O3 | C19 | 1.206007 |
| C4 | C5 | 1.525203 |
| C4 | C6 | 1.527019 |
| C4 | H23 | 1.092800 |
| C4 | H24 | 1.092524 |
| C5 | C7 | 1.536848 |
| C5 | H25 | 1.094862 |
| C5 | H26 | 1.094917 |
| C6 | H28 | 1.094436 |
| C6 | H27 | 1.095606 |
| C6 | C8 | 1.530930 |
| C7 | C11 | 1.530027 |
| C7 | C10 | 1.524997 |
| C8 | C9 | 1.540514 |
| C8 | H29 | 1.095779 |
| C8 | C12 | 1.526092 |
| C9 | H30 | 1.092643 |
| C9 | H31 | 1.095684 |
| C9 | C13 | 1.492378 |
| C10 | H33 | 1.090545 |
| C10 | H34 | 1.090750 |
| C10 | H32 | 1.089663 |
| C11 | H35 | 1.090468 |
| C11 | H37 | 1.091411 |
| C11 | H36 | 1.091303 |
| C12 | H39 | 1.091712 |
| C12 | H38 | 1.090723 |
| C12 | H40 | 1.091307 |
| C13 | C15 | 1.335540 |
| C13 | H41 | 1.085595 |
| C14 | H42 | 1.090141 |
| C14 | H43 | 1.095969 |
| C14 | H44 | 1.097157 |
| C15 | C16 | 1.461349 |
| C15 | H45 | 1.086769 |
| C16 | C18 | 1.347221 |
| C16 | C17 | 1.497053 |
| C17 | H48 | 1.091802 |
| C17 | H47 | 1.082356 |
| C17 | H46 | 1.091600 |
| C18 | C19 | 1.471115 |
| C18 | H49 | 1.083833 |
| C20 | C22 | 1.518734 |
| C20 | C21 | 1.515873 |
| C20 | H50 | 1.092996 |
| C21 | H53 | 1.089804 |
| C21 | H52 | 1.090066 |
| C21 | H51 | 1.090794 |
| C22 | H54 | 1.091076 |
| C22 | H55 | 1.090658 |
| C22 | H56 | 1.088796 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26716676 | Eh |
| Nuclear Repulsion | 1832.72648417 | Eh |
| Electronic Energy | -2802.99365093 | Eh |
| One Electron Energy | -4957.44728406 | Eh |
| Two Electron Energy | 2154.45363313 | Eh |
| Potential Energy | -1935.91604476 | Eh |
| Kinetic Energy | 965.64887800 | Eh |
| Virial Ratio | 2.00478258 | |
| Dispersion correction | -0.025892642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.05396 | 19.11133 | -0.94262 |
| y | 8.69987 | -8.30216 | 0.39772 |
| z | 3.52645 | -3.62573 | -0.09928 |
| μ [Debye] | 2.61271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26716676 | Eh |
| Final Single Point Energy | -970.2930594 | |
| Nuclear Repulsion | 1832.72648417 | Eh |
| Dispersion correction | -0.025892642 | Eh |
Report data
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