GENERAL INFO
| Title: | Methoprene_CONF405_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349791 |
| 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 | 1.420102 |
| O1 | C14 | 1.397796 |
| O2 | C20 | 1.434641 |
| O2 | C19 | 1.337724 |
| O3 | C19 | 1.205900 |
| C4 | H23 | 1.093586 |
| C4 | H24 | 1.093863 |
| C4 | C6 | 1.524281 |
| C4 | C5 | 1.524165 |
| C5 | H26 | 1.095947 |
| C5 | C7 | 1.537862 |
| C5 | H25 | 1.094999 |
| C6 | H27 | 1.095330 |
| C6 | C8 | 1.529753 |
| C6 | H28 | 1.096074 |
| C7 | C11 | 1.530506 |
| C7 | C10 | 1.525714 |
| C8 | C12 | 1.524105 |
| C8 | H29 | 1.096457 |
| C8 | C9 | 1.540706 |
| C9 | C13 | 1.492451 |
| C9 | H31 | 1.093314 |
| C9 | H30 | 1.094193 |
| C10 | H33 | 1.090456 |
| C10 | H32 | 1.089865 |
| C10 | H34 | 1.090654 |
| C11 | H36 | 1.090523 |
| C11 | H35 | 1.091307 |
| C11 | H37 | 1.091182 |
| C12 | H38 | 1.091285 |
| C12 | H39 | 1.090935 |
| C12 | H40 | 1.091191 |
| C13 | C15 | 1.335359 |
| C13 | H41 | 1.085904 |
| C14 | H43 | 1.096910 |
| C14 | H44 | 1.089916 |
| C14 | H42 | 1.095903 |
| C15 | C16 | 1.461211 |
| C15 | H45 | 1.086596 |
| C16 | C18 | 1.347229 |
| C16 | C17 | 1.496876 |
| C17 | H46 | 1.082514 |
| C17 | H48 | 1.091734 |
| C17 | H47 | 1.091715 |
| C18 | C19 | 1.471230 |
| C18 | H49 | 1.083791 |
| C20 | C21 | 1.518463 |
| C20 | C22 | 1.516063 |
| C20 | H50 | 1.093261 |
| C21 | H52 | 1.090613 |
| C21 | H51 | 1.091064 |
| C21 | H53 | 1.088582 |
| C22 | H55 | 1.089812 |
| C22 | H54 | 1.090021 |
| C22 | H56 | 1.090760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26887328 | Eh |
| Nuclear Repulsion | 1774.25019065 | Eh |
| Electronic Energy | -2744.51906392 | Eh |
| One Electron Energy | -4840.38836006 | Eh |
| Two Electron Energy | 2095.86929614 | Eh |
| Potential Energy | -1935.91678005 | Eh |
| Kinetic Energy | 965.64790677 | Eh |
| Virial Ratio | 2.00478535 | |
| Dispersion correction | -0.024457880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.55458 | 19.02005 | -0.53453 |
| y | 6.48512 | -6.78355 | -0.29843 |
| z | 5.55325 | -5.10128 | 0.45198 |
| μ [Debye] | 1.93422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26887328 | Eh |
| Final Single Point Energy | -970.29333116 | |
| Nuclear Repulsion | 1774.25019065 | Eh |
| Dispersion correction | -0.024457880 | Eh |
Report data
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