GENERAL INFO
| Title: | Methoprene_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349872 |
| 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 | C7 | 1.421433 |
| O1 | C14 | 1.397310 |
| O2 | C20 | 1.434421 |
| O2 | C19 | 1.337023 |
| O3 | C19 | 1.205935 |
| C4 | H24 | 1.091606 |
| C4 | H23 | 1.093253 |
| C4 | C5 | 1.523550 |
| C4 | C6 | 1.525676 |
| C5 | C7 | 1.537939 |
| C5 | H26 | 1.093987 |
| C5 | H25 | 1.096621 |
| C6 | H28 | 1.096055 |
| C6 | H27 | 1.095913 |
| C6 | C8 | 1.531865 |
| C7 | C10 | 1.530592 |
| C7 | C11 | 1.524736 |
| C8 | H29 | 1.096872 |
| C8 | C9 | 1.540494 |
| C8 | C12 | 1.526839 |
| C9 | H30 | 1.096533 |
| C9 | C13 | 1.491911 |
| C9 | H31 | 1.094655 |
| C10 | H34 | 1.091007 |
| C10 | H32 | 1.091423 |
| C10 | H33 | 1.090841 |
| C11 | H37 | 1.089682 |
| C11 | H36 | 1.090749 |
| C11 | H35 | 1.089783 |
| C12 | H38 | 1.090792 |
| C12 | H39 | 1.092433 |
| C12 | H40 | 1.090987 |
| C13 | H41 | 1.086645 |
| C13 | C15 | 1.334792 |
| C14 | H42 | 1.090088 |
| C14 | H43 | 1.096847 |
| C14 | H44 | 1.096161 |
| C15 | H45 | 1.086596 |
| C15 | C16 | 1.459909 |
| C16 | C17 | 1.497121 |
| C16 | C18 | 1.347220 |
| C17 | H46 | 1.082582 |
| C17 | H47 | 1.091396 |
| C17 | H48 | 1.092824 |
| C18 | H49 | 1.083742 |
| C18 | C19 | 1.471277 |
| C20 | C21 | 1.515559 |
| C20 | H50 | 1.093150 |
| C20 | C22 | 1.518500 |
| C21 | H53 | 1.089968 |
| C21 | H52 | 1.090690 |
| C21 | H51 | 1.089769 |
| C22 | H56 | 1.090583 |
| C22 | H55 | 1.091018 |
| C22 | H54 | 1.088790 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26611590 | Eh |
| Nuclear Repulsion | 1901.36163079 | Eh |
| Electronic Energy | -2871.62774669 | Eh |
| One Electron Energy | -5094.71176374 | Eh |
| Two Electron Energy | 2223.08401704 | Eh |
| Potential Energy | -1935.92064949 | Eh |
| Kinetic Energy | 965.65453359 | Eh |
| Virial Ratio | 2.00477560 | |
| Dispersion correction | -0.028400508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.75828 | 15.13204 | -0.62623 |
| y | 3.02526 | -3.38606 | -0.36081 |
| z | 1.22497 | -1.05969 | 0.16528 |
| μ [Debye] | 1.88447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2661159 | Eh |
| Final Single Point Energy | -970.29451641 | |
| Nuclear Repulsion | 1901.36163079 | Eh |
| Dispersion correction | -0.028400508 | Eh |
Report data
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