GENERAL INFO
| Title: | Methoprene_CONF546_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349757 |
| 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 | 1.420527 |
| O1 | C14 | 1.397275 |
| O2 | C20 | 1.434702 |
| O2 | C19 | 1.338063 |
| O3 | C19 | 1.206038 |
| C4 | C5 | 1.523690 |
| C4 | H23 | 1.094043 |
| C4 | C6 | 1.524911 |
| C4 | H24 | 1.092721 |
| C5 | H25 | 1.096025 |
| C5 | H26 | 1.094953 |
| C5 | C7 | 1.537851 |
| C6 | H28 | 1.096023 |
| C6 | C8 | 1.528792 |
| C6 | H27 | 1.095838 |
| C7 | C10 | 1.530738 |
| C7 | C11 | 1.525361 |
| C8 | H29 | 1.096478 |
| C8 | C12 | 1.526538 |
| C8 | C9 | 1.537910 |
| C9 | C13 | 1.492499 |
| C9 | H30 | 1.093592 |
| C9 | H31 | 1.096368 |
| C10 | H32 | 1.090601 |
| C10 | H33 | 1.091221 |
| C10 | H34 | 1.091293 |
| C11 | H35 | 1.090520 |
| C11 | H36 | 1.090680 |
| C11 | H37 | 1.089684 |
| C12 | H40 | 1.091499 |
| C12 | H39 | 1.092095 |
| C12 | H38 | 1.089563 |
| C13 | C15 | 1.335504 |
| C13 | H41 | 1.085658 |
| C14 | H44 | 1.096103 |
| C14 | H42 | 1.089922 |
| C14 | H43 | 1.096883 |
| C15 | H45 | 1.086577 |
| C15 | C16 | 1.461438 |
| C16 | C17 | 1.496847 |
| C16 | C18 | 1.347461 |
| C17 | H47 | 1.082476 |
| C17 | H48 | 1.091472 |
| C17 | H46 | 1.091915 |
| C18 | C19 | 1.471559 |
| C18 | H49 | 1.083847 |
| C20 | H50 | 1.093151 |
| C20 | C22 | 1.515919 |
| C20 | C21 | 1.519142 |
| C21 | H52 | 1.091032 |
| C21 | H53 | 1.090572 |
| C21 | H51 | 1.088602 |
| C22 | H56 | 1.090011 |
| C22 | H54 | 1.089800 |
| C22 | H55 | 1.090837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26863283 | Eh |
| Nuclear Repulsion | 1760.01992519 | Eh |
| Electronic Energy | -2730.28855802 | Eh |
| One Electron Energy | -4811.98890197 | Eh |
| Two Electron Energy | 2081.70034395 | Eh |
| Potential Energy | -1935.91137635 | Eh |
| Kinetic Energy | 965.64274352 | Eh |
| Virial Ratio | 2.00479048 | |
| Dispersion correction | -0.023862745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.93562 | 17.86782 | -0.06780 |
| y | 9.78961 | -9.55402 | 0.23559 |
| z | -1.15078 | 0.52377 | -0.62701 |
| μ [Debye] | 1.71121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26863283 | Eh |
| Final Single Point Energy | -970.29249558 | |
| Nuclear Repulsion | 1760.01992519 | Eh |
| Dispersion correction | -0.023862745 | Eh |
Report data
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