GENERAL INFO
| Title: | Methoprene_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349847 |
| 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 | 1.397577 |
| O1 | C7 | 1.419692 |
| O2 | C20 | 1.435271 |
| O2 | C19 | 1.337720 |
| O3 | C19 | 1.205976 |
| C4 | H23 | 1.093931 |
| C4 | C5 | 1.524285 |
| C4 | H24 | 1.092595 |
| C4 | C6 | 1.524351 |
| C5 | H25 | 1.095813 |
| C5 | H26 | 1.094834 |
| C5 | C7 | 1.537230 |
| C6 | H27 | 1.097167 |
| C6 | C8 | 1.528898 |
| C6 | H28 | 1.094701 |
| C7 | C11 | 1.525543 |
| C7 | C10 | 1.530591 |
| C8 | C12 | 1.524789 |
| C8 | H29 | 1.097970 |
| C8 | C9 | 1.537005 |
| C9 | C13 | 1.491353 |
| C9 | H31 | 1.094698 |
| C9 | H30 | 1.096113 |
| C10 | H33 | 1.090498 |
| C10 | H32 | 1.091230 |
| C10 | H34 | 1.091149 |
| C11 | H36 | 1.089908 |
| C11 | H35 | 1.090695 |
| C11 | H37 | 1.090375 |
| C12 | H39 | 1.092530 |
| C12 | H38 | 1.089543 |
| C12 | H40 | 1.091092 |
| C13 | C15 | 1.335157 |
| C13 | H41 | 1.086563 |
| C14 | H42 | 1.095892 |
| C14 | H44 | 1.096853 |
| C14 | H43 | 1.089913 |
| C15 | C16 | 1.461371 |
| C15 | H45 | 1.086420 |
| C16 | C18 | 1.347258 |
| C16 | C17 | 1.497295 |
| C17 | H47 | 1.082336 |
| C17 | H46 | 1.091543 |
| C17 | H48 | 1.091517 |
| C18 | H49 | 1.083694 |
| C18 | C19 | 1.471352 |
| C20 | C21 | 1.518634 |
| C20 | H50 | 1.092973 |
| C20 | C22 | 1.515774 |
| C21 | H51 | 1.088585 |
| C21 | H53 | 1.090575 |
| C21 | H52 | 1.090968 |
| C22 | H56 | 1.090737 |
| C22 | H55 | 1.089809 |
| C22 | H54 | 1.089973 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27008098 | Eh |
| Nuclear Repulsion | 1776.62766463 | Eh |
| Electronic Energy | -2746.89774561 | Eh |
| One Electron Energy | -4845.19067480 | Eh |
| Two Electron Energy | 2098.29292919 | Eh |
| Potential Energy | -1935.92133461 | Eh |
| Kinetic Energy | 965.65125363 | Eh |
| Virial Ratio | 2.00478312 | |
| Dispersion correction | -0.023717543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.66543 | 18.52534 | -0.14009 |
| y | 9.66200 | -9.81999 | -0.15799 |
| z | 5.65028 | -4.96781 | 0.68247 |
| μ [Debye] | 1.81584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27008098 | Eh |
| Final Single Point Energy | -970.29379852 | |
| Nuclear Repulsion | 1776.62766463 | Eh |
| Dispersion correction | -0.023717543 | Eh |
Report data
This HTML file
