GENERAL INFO
| Title: | Methoprene_CONF451_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349781 |
| 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 | 1.397457 |
| O1 | C7 | 1.419834 |
| O2 | C20 | 1.434574 |
| O2 | C19 | 1.337962 |
| O3 | C19 | 1.205935 |
| C4 | H23 | 1.093152 |
| C4 | H24 | 1.094025 |
| C4 | C6 | 1.524787 |
| C4 | C5 | 1.523644 |
| C5 | H25 | 1.095176 |
| C5 | C7 | 1.538831 |
| C5 | H26 | 1.095801 |
| C6 | C8 | 1.530125 |
| C6 | H27 | 1.095429 |
| C6 | H28 | 1.096167 |
| C7 | C10 | 1.525779 |
| C7 | C11 | 1.530375 |
| C8 | C12 | 1.524159 |
| C8 | H29 | 1.096510 |
| C8 | C9 | 1.539518 |
| C9 | C13 | 1.492239 |
| C9 | H31 | 1.093464 |
| C9 | H30 | 1.094545 |
| C10 | H33 | 1.090670 |
| C10 | H32 | 1.089765 |
| C10 | H34 | 1.090861 |
| C11 | H35 | 1.091213 |
| C11 | H37 | 1.090605 |
| C11 | H36 | 1.091264 |
| C12 | H39 | 1.091286 |
| C12 | H40 | 1.091014 |
| C12 | H38 | 1.091267 |
| C13 | C15 | 1.335475 |
| C13 | H41 | 1.085920 |
| C14 | H43 | 1.095830 |
| C14 | H44 | 1.097014 |
| C14 | H42 | 1.089863 |
| C15 | C16 | 1.460935 |
| C15 | H45 | 1.086523 |
| C16 | C18 | 1.347254 |
| C16 | C17 | 1.496538 |
| C17 | H48 | 1.091517 |
| C17 | H46 | 1.082562 |
| C17 | H47 | 1.091503 |
| C18 | C19 | 1.471184 |
| C18 | H49 | 1.083765 |
| C20 | C21 | 1.518824 |
| C20 | C22 | 1.515884 |
| C20 | H50 | 1.093127 |
| C21 | H53 | 1.090626 |
| C21 | H52 | 1.091183 |
| C21 | H51 | 1.088818 |
| C22 | H54 | 1.089752 |
| C22 | H56 | 1.090067 |
| C22 | H55 | 1.090877 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26890799 | Eh |
| Nuclear Repulsion | 1770.71020917 | Eh |
| Electronic Energy | -2740.97911717 | Eh |
| One Electron Energy | -4833.30760022 | Eh |
| Two Electron Energy | 2092.32848305 | Eh |
| Potential Energy | -1935.91393638 | Eh |
| Kinetic Energy | 965.64502838 | Eh |
| Virial Ratio | 2.00478838 | |
| Dispersion correction | -0.024343063 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.52987 | 19.89921 | -0.63066 |
| y | 5.09416 | -5.48794 | -0.39377 |
| z | 4.47447 | -4.20357 | 0.27090 |
| μ [Debye] | 2.01135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26890799 | Eh |
| Final Single Point Energy | -970.29325106 | |
| Nuclear Repulsion | 1770.71020917 | Eh |
| Dispersion correction | -0.024343063 | Eh |
Report data
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