GENERAL INFO
| Title: | Methoprene_CONF111_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349867 |
| 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 | 1.400491 |
| O1 | C7 | 1.419939 |
| O2 | C19 | 1.337861 |
| O2 | C20 | 1.435138 |
| O3 | C19 | 1.206897 |
| C4 | H23 | 1.092828 |
| C4 | C5 | 1.523224 |
| C4 | C6 | 1.526315 |
| C4 | H24 | 1.090521 |
| C5 | H26 | 1.095936 |
| C5 | H25 | 1.095239 |
| C5 | C7 | 1.538481 |
| C6 | H27 | 1.095704 |
| C6 | C8 | 1.536254 |
| C6 | H28 | 1.095226 |
| C7 | C10 | 1.525963 |
| C7 | C11 | 1.530816 |
| C8 | H29 | 1.095406 |
| C8 | C9 | 1.541290 |
| C8 | C12 | 1.525766 |
| C9 | C13 | 1.491037 |
| C9 | H31 | 1.096639 |
| C9 | H30 | 1.093486 |
| C10 | H33 | 1.090640 |
| C10 | H34 | 1.089669 |
| C10 | H32 | 1.090620 |
| C11 | H37 | 1.091061 |
| C11 | H35 | 1.091131 |
| C11 | H36 | 1.090600 |
| C12 | H38 | 1.090738 |
| C12 | H40 | 1.091314 |
| C12 | H39 | 1.091125 |
| C13 | C15 | 1.336080 |
| C13 | H41 | 1.085390 |
| C14 | H43 | 1.089793 |
| C14 | H42 | 1.096398 |
| C14 | H44 | 1.095853 |
| C15 | H45 | 1.086632 |
| C15 | C16 | 1.460915 |
| C16 | C17 | 1.496601 |
| C16 | C18 | 1.348435 |
| C17 | H46 | 1.082323 |
| C17 | H48 | 1.091240 |
| C17 | H47 | 1.093036 |
| C18 | H49 | 1.083909 |
| C18 | C19 | 1.470528 |
| C20 | C22 | 1.515943 |
| C20 | H50 | 1.093057 |
| C20 | C21 | 1.518123 |
| C21 | H51 | 1.090803 |
| C21 | H53 | 1.088444 |
| C21 | H52 | 1.090511 |
| C22 | H56 | 1.089699 |
| C22 | H55 | 1.089974 |
| C22 | H54 | 1.090612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26596830 | Eh |
| Nuclear Repulsion | 1916.19141887 | Eh |
| Electronic Energy | -2886.45738717 | Eh |
| One Electron Energy | -5124.59372129 | Eh |
| Two Electron Energy | 2238.13633412 | Eh |
| Potential Energy | -1935.90940522 | Eh |
| Kinetic Energy | 965.64343692 | Eh |
| Virial Ratio | 2.00478700 | |
| Dispersion correction | -0.028749560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.20087 | 14.67887 | -0.52200 |
| y | 5.05610 | -5.42529 | -0.36919 |
| z | -3.02581 | 2.19571 | -0.83010 |
| μ [Debye] | 2.66326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2659683 | Eh |
| Final Single Point Energy | -970.29471786 | |
| Nuclear Repulsion | 1916.19141887 | Eh |
| Dispersion correction | -0.028749560 | Eh |
Report data
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