GENERAL INFO
| Title: | Methoprene_CONF199_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349843 |
| 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 | 1.397056 |
| O1 | C7 | 1.419665 |
| O2 | C20 | 1.434816 |
| O2 | C19 | 1.337868 |
| O3 | C19 | 1.205983 |
| C4 | H23 | 1.094945 |
| C4 | C6 | 1.524502 |
| C4 | C5 | 1.524333 |
| C4 | H24 | 1.091103 |
| C5 | H25 | 1.094714 |
| C5 | H26 | 1.095325 |
| C5 | C7 | 1.532723 |
| C6 | C8 | 1.528079 |
| C6 | H27 | 1.097006 |
| C6 | H28 | 1.094676 |
| C7 | C10 | 1.530391 |
| C7 | C11 | 1.530598 |
| C8 | H29 | 1.098043 |
| C8 | C12 | 1.524803 |
| C8 | C9 | 1.537366 |
| C9 | H31 | 1.094664 |
| C9 | C13 | 1.491190 |
| C9 | H30 | 1.096017 |
| C10 | H32 | 1.090386 |
| C10 | H34 | 1.091269 |
| C10 | H33 | 1.090870 |
| C11 | H35 | 1.091166 |
| C11 | H36 | 1.091018 |
| C11 | H37 | 1.090517 |
| C12 | H40 | 1.089517 |
| C12 | H38 | 1.092555 |
| C12 | H39 | 1.091255 |
| C13 | H41 | 1.086679 |
| C13 | C15 | 1.335321 |
| C14 | H44 | 1.096229 |
| C14 | H42 | 1.089956 |
| C14 | H43 | 1.096175 |
| C15 | H45 | 1.086464 |
| C15 | C16 | 1.461372 |
| C16 | C17 | 1.496925 |
| C16 | C18 | 1.347383 |
| C17 | H47 | 1.082512 |
| C17 | H48 | 1.091681 |
| C17 | H46 | 1.091647 |
| C18 | C19 | 1.471558 |
| C18 | H49 | 1.083816 |
| C20 | C21 | 1.515974 |
| C20 | H50 | 1.093187 |
| C20 | C22 | 1.518853 |
| C21 | H51 | 1.090819 |
| C21 | H52 | 1.090010 |
| C21 | H53 | 1.089841 |
| C22 | H55 | 1.090607 |
| C22 | H54 | 1.091070 |
| C22 | H56 | 1.088629 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26985745 | Eh |
| Nuclear Repulsion | 1760.54565547 | Eh |
| Electronic Energy | -2730.81551291 | Eh |
| One Electron Energy | -4813.23186490 | Eh |
| Two Electron Energy | 2082.41635198 | Eh |
| Potential Energy | -1935.91843943 | Eh |
| Kinetic Energy | 965.64858199 | Eh |
| Virial Ratio | 2.00478567 | |
| Dispersion correction | -0.023331446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.92844 | 19.41026 | -0.51817 |
| y | 10.85850 | -10.51238 | 0.34612 |
| z | 1.72210 | -1.51238 | 0.20972 |
| μ [Debye] | 1.67119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26985745 | Eh |
| Final Single Point Energy | -970.29318889 | |
| Nuclear Repulsion | 1760.54565547 | Eh |
| Dispersion correction | -0.023331446 | Eh |
Report data
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