GENERAL INFO
| Title: | Methoprene_CONF497_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349772 |
| 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 | 1.422780 |
| O1 | C14 | 1.398607 |
| O2 | C20 | 1.435463 |
| O2 | C19 | 1.337356 |
| O3 | C19 | 1.205853 |
| C4 | H24 | 1.092195 |
| C4 | H23 | 1.094914 |
| C4 | C5 | 1.526266 |
| C4 | C6 | 1.524974 |
| C5 | H25 | 1.095496 |
| C5 | H26 | 1.095527 |
| C5 | C7 | 1.538195 |
| C6 | H27 | 1.096938 |
| C6 | C8 | 1.529068 |
| C6 | H28 | 1.094474 |
| C7 | C10 | 1.525263 |
| C7 | C11 | 1.530546 |
| C8 | C9 | 1.536861 |
| C8 | H29 | 1.098100 |
| C8 | C12 | 1.525038 |
| C9 | C13 | 1.491323 |
| C9 | H31 | 1.094693 |
| C9 | H30 | 1.096203 |
| C10 | H34 | 1.090523 |
| C10 | H32 | 1.091285 |
| C10 | H33 | 1.089386 |
| C11 | H37 | 1.091453 |
| C11 | H35 | 1.089866 |
| C11 | H36 | 1.091036 |
| C12 | H40 | 1.092553 |
| C12 | H39 | 1.089655 |
| C12 | H38 | 1.091083 |
| C13 | H41 | 1.086735 |
| C13 | C15 | 1.335223 |
| C14 | H44 | 1.090004 |
| C14 | H42 | 1.096162 |
| C14 | H43 | 1.095946 |
| C15 | C16 | 1.461605 |
| C15 | H45 | 1.086473 |
| C16 | C18 | 1.347369 |
| C16 | C17 | 1.497105 |
| C17 | H46 | 1.082425 |
| C17 | H48 | 1.091626 |
| C17 | H47 | 1.091811 |
| C18 | H49 | 1.083987 |
| C18 | C19 | 1.471848 |
| C20 | H50 | 1.093027 |
| C20 | C21 | 1.518741 |
| C20 | C22 | 1.515698 |
| C21 | H53 | 1.091156 |
| C21 | H51 | 1.090580 |
| C21 | H52 | 1.088791 |
| C22 | H56 | 1.090013 |
| C22 | H54 | 1.089827 |
| C22 | H55 | 1.090884 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26854674 | Eh |
| Nuclear Repulsion | 1765.64033242 | Eh |
| Electronic Energy | -2735.90887916 | Eh |
| One Electron Energy | -4823.11649362 | Eh |
| Two Electron Energy | 2087.20761446 | Eh |
| Potential Energy | -1935.90789542 | Eh |
| Kinetic Energy | 965.63934868 | Eh |
| Virial Ratio | 2.00479392 | |
| Dispersion correction | -0.023464437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.51618 | 19.31876 | -0.19743 |
| y | 8.14666 | -8.59808 | -0.45142 |
| z | 2.03716 | -1.85618 | 0.18098 |
| μ [Debye] | 1.33417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26854674 | Eh |
| Final Single Point Energy | -970.29201118 | |
| Nuclear Repulsion | 1765.64033242 | Eh |
| Dispersion correction | -0.023464437 | Eh |
Report data
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