GENERAL INFO
| Title: | Methoprene_CONF303_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349813 |
| 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 | 1.397186 |
| O1 | C7 | 1.418824 |
| O2 | C20 | 1.434166 |
| O2 | C19 | 1.337979 |
| O3 | C19 | 1.206097 |
| C4 | H24 | 1.092645 |
| C4 | C6 | 1.524023 |
| C4 | H23 | 1.092151 |
| C4 | C5 | 1.523633 |
| C5 | H25 | 1.094853 |
| C5 | H26 | 1.095172 |
| C5 | C7 | 1.533313 |
| C6 | H28 | 1.095925 |
| C6 | H27 | 1.095501 |
| C6 | C8 | 1.529002 |
| C7 | C11 | 1.530188 |
| C7 | C10 | 1.531874 |
| C8 | H29 | 1.096279 |
| C8 | C9 | 1.540534 |
| C8 | C12 | 1.525957 |
| C9 | C13 | 1.492445 |
| C9 | H31 | 1.095461 |
| C9 | H30 | 1.092027 |
| C10 | H33 | 1.091179 |
| C10 | H34 | 1.090477 |
| C10 | H32 | 1.090882 |
| C11 | H35 | 1.090920 |
| C11 | H37 | 1.091165 |
| C11 | H36 | 1.090741 |
| C12 | H39 | 1.090499 |
| C12 | H40 | 1.091493 |
| C12 | H38 | 1.091303 |
| C13 | H41 | 1.085566 |
| C13 | C15 | 1.335596 |
| C14 | H43 | 1.096199 |
| C14 | H44 | 1.089913 |
| C14 | H42 | 1.096033 |
| C15 | H45 | 1.086834 |
| C15 | C16 | 1.460497 |
| C16 | C18 | 1.347420 |
| C16 | C17 | 1.496685 |
| C17 | H47 | 1.082514 |
| C17 | H48 | 1.091881 |
| C17 | H46 | 1.091358 |
| C18 | C19 | 1.470746 |
| C18 | H49 | 1.083951 |
| C20 | H50 | 1.093278 |
| C20 | C22 | 1.516106 |
| C20 | C21 | 1.518812 |
| C21 | H51 | 1.090576 |
| C21 | H52 | 1.088588 |
| C21 | H53 | 1.091082 |
| C22 | H55 | 1.089958 |
| C22 | H56 | 1.089839 |
| C22 | H54 | 1.090820 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26851440 | Eh |
| Nuclear Repulsion | 1842.30364777 | Eh |
| Electronic Energy | -2812.57216217 | Eh |
| One Electron Energy | -4976.65708755 | Eh |
| Two Electron Energy | 2164.08492537 | Eh |
| Potential Energy | -1935.92308368 | Eh |
| Kinetic Energy | 965.65456928 | Eh |
| Virial Ratio | 2.00477805 | |
| Dispersion correction | -0.025136575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.09796 | 11.90366 | -0.19430 |
| y | 9.07861 | -8.50330 | 0.57531 |
| z | 0.22137 | -0.54167 | -0.32031 |
| μ [Debye] | 1.74504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2685144 | Eh |
| Final Single Point Energy | -970.29365098 | |
| Nuclear Repulsion | 1842.30364777 | Eh |
| Dispersion correction | -0.025136575 | Eh |
Report data
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