GENERAL INFO
| Title: | Methoprene_CONF621_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349749 |
| 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 | 1.397501 |
| O1 | C7 | 1.420086 |
| O2 | C20 | 1.434526 |
| O2 | C19 | 1.338248 |
| O3 | C19 | 1.205862 |
| C4 | C6 | 1.524999 |
| C4 | H23 | 1.091182 |
| C4 | C5 | 1.524069 |
| C4 | H24 | 1.094394 |
| C5 | H26 | 1.094732 |
| C5 | H25 | 1.095159 |
| C5 | C7 | 1.533383 |
| C6 | H28 | 1.096546 |
| C6 | H27 | 1.095388 |
| C6 | C8 | 1.531511 |
| C7 | C10 | 1.530739 |
| C7 | C11 | 1.530420 |
| C8 | H29 | 1.096625 |
| C8 | C12 | 1.524676 |
| C8 | C9 | 1.538671 |
| C9 | H31 | 1.091829 |
| C9 | C13 | 1.492875 |
| C9 | H30 | 1.096295 |
| C10 | H34 | 1.090765 |
| C10 | H33 | 1.091240 |
| C10 | H32 | 1.090724 |
| C11 | H35 | 1.091286 |
| C11 | H36 | 1.090502 |
| C11 | H37 | 1.090781 |
| C12 | H39 | 1.090531 |
| C12 | H40 | 1.090849 |
| C12 | H38 | 1.092626 |
| C13 | H41 | 1.085407 |
| C13 | C15 | 1.335521 |
| C14 | H42 | 1.089988 |
| C14 | H43 | 1.096378 |
| C14 | H44 | 1.096128 |
| C15 | C16 | 1.460524 |
| C15 | H45 | 1.086772 |
| C16 | C18 | 1.347427 |
| C16 | C17 | 1.496591 |
| C17 | H47 | 1.091916 |
| C17 | H48 | 1.082604 |
| C17 | H46 | 1.091457 |
| C18 | C19 | 1.470609 |
| C18 | H49 | 1.083819 |
| C20 | C21 | 1.518853 |
| C20 | C22 | 1.515896 |
| C20 | H50 | 1.093098 |
| C21 | H52 | 1.090608 |
| C21 | H51 | 1.091149 |
| C21 | H53 | 1.088754 |
| C22 | H55 | 1.089800 |
| C22 | H54 | 1.090021 |
| C22 | H56 | 1.090854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26864113 | Eh |
| Nuclear Repulsion | 1754.18707932 | Eh |
| Electronic Energy | -2724.45572045 | Eh |
| One Electron Energy | -4800.45196631 | Eh |
| Two Electron Energy | 2075.99624586 | Eh |
| Potential Energy | -1935.91613390 | Eh |
| Kinetic Energy | 965.64749277 | Eh |
| Virial Ratio | 2.00478554 | |
| Dispersion correction | -0.023153180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67296 | 20.06660 | -0.60637 |
| y | 14.37279 | -13.38418 | 0.98861 |
| z | -2.52318 | 2.42933 | -0.09385 |
| μ [Debye] | 2.95749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26864113 | Eh |
| Final Single Point Energy | -970.29179431 | |
| Nuclear Repulsion | 1754.18707932 | Eh |
| Dispersion correction | -0.023153180 | Eh |
Report data
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