GENERAL INFO
| Title: | Methoprene_CONF712_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349734 |
| 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 | 1.419652 |
| O1 | C14 | 1.398245 |
| O2 | C20 | 1.435070 |
| O2 | C19 | 1.337675 |
| O3 | C19 | 1.206203 |
| C4 | C5 | 1.524275 |
| C4 | C6 | 1.524766 |
| C4 | H23 | 1.093863 |
| C4 | H24 | 1.092464 |
| C5 | C7 | 1.537567 |
| C5 | H25 | 1.096151 |
| C5 | H26 | 1.094911 |
| C6 | C8 | 1.528898 |
| C6 | H28 | 1.095150 |
| C6 | H27 | 1.097193 |
| C7 | C10 | 1.530323 |
| C7 | C11 | 1.525749 |
| C8 | C9 | 1.539217 |
| C8 | C12 | 1.524868 |
| C8 | H29 | 1.096732 |
| C9 | H30 | 1.093389 |
| C9 | C13 | 1.494867 |
| C9 | H31 | 1.095223 |
| C10 | H32 | 1.091335 |
| C10 | H33 | 1.090679 |
| C10 | H34 | 1.091039 |
| C11 | H37 | 1.090673 |
| C11 | H35 | 1.089749 |
| C11 | H36 | 1.090553 |
| C12 | H40 | 1.091258 |
| C12 | H38 | 1.089611 |
| C12 | H39 | 1.092713 |
| C13 | H41 | 1.084906 |
| C13 | C15 | 1.335455 |
| C14 | H43 | 1.096205 |
| C14 | H42 | 1.096986 |
| C14 | H44 | 1.090064 |
| C15 | C16 | 1.460586 |
| C15 | H45 | 1.086955 |
| C16 | C18 | 1.347273 |
| C16 | C17 | 1.496752 |
| C17 | H47 | 1.082489 |
| C17 | H48 | 1.092072 |
| C17 | H46 | 1.091362 |
| C18 | H49 | 1.083866 |
| C18 | C19 | 1.471201 |
| C20 | C22 | 1.515983 |
| C20 | H50 | 1.093264 |
| C20 | C21 | 1.518694 |
| C21 | H51 | 1.088558 |
| C21 | H53 | 1.090657 |
| C21 | H52 | 1.091036 |
| C22 | H56 | 1.090056 |
| C22 | H54 | 1.089952 |
| C22 | H55 | 1.090745 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26854251 | Eh |
| Nuclear Repulsion | 1771.66099519 | Eh |
| Electronic Energy | -2741.92953770 | Eh |
| One Electron Energy | -4835.23535890 | Eh |
| Two Electron Energy | 2093.30582120 | Eh |
| Potential Energy | -1935.91458953 | Eh |
| Kinetic Energy | 965.64604702 | Eh |
| Virial Ratio | 2.00478695 | |
| Dispersion correction | -0.023716828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.38006 | 19.99793 | -0.38213 |
| y | 7.77666 | -7.95544 | -0.17878 |
| z | -1.80948 | 1.71320 | -0.09628 |
| μ [Debye] | 1.09991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26854251 | Eh |
| Final Single Point Energy | -970.29225934 | |
| Nuclear Repulsion | 1771.66099519 | Eh |
| Dispersion correction | -0.023716828 | Eh |
Report data
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