GENERAL INFO
| Title: | Methoprene_CONF518_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349767 |
| 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 | C7 | 1.420405 |
| O1 | C14 | 1.397916 |
| O2 | C20 | 1.434493 |
| O2 | C19 | 1.337969 |
| O3 | C19 | 1.205965 |
| C4 | H23 | 1.093724 |
| C4 | H24 | 1.092907 |
| C4 | C6 | 1.524526 |
| C4 | C5 | 1.524121 |
| C5 | H25 | 1.096341 |
| C5 | H26 | 1.095065 |
| C5 | C7 | 1.537721 |
| C6 | H28 | 1.096544 |
| C6 | H27 | 1.095959 |
| C6 | C8 | 1.529993 |
| C7 | C11 | 1.525359 |
| C7 | C10 | 1.530827 |
| C8 | C12 | 1.524582 |
| C8 | H29 | 1.096637 |
| C8 | C9 | 1.539251 |
| C9 | H30 | 1.095964 |
| C9 | C13 | 1.492645 |
| C9 | H31 | 1.093476 |
| C10 | H34 | 1.091452 |
| C10 | H33 | 1.091218 |
| C10 | H32 | 1.090787 |
| C11 | H36 | 1.089891 |
| C11 | H35 | 1.090870 |
| C11 | H37 | 1.090711 |
| C12 | H38 | 1.091400 |
| C12 | H39 | 1.089915 |
| C12 | H40 | 1.091556 |
| C13 | C15 | 1.335379 |
| C13 | H41 | 1.085628 |
| C14 | H43 | 1.097101 |
| C14 | H42 | 1.090085 |
| C14 | H44 | 1.095999 |
| C15 | C16 | 1.461422 |
| C15 | H45 | 1.086653 |
| C16 | C17 | 1.496987 |
| C16 | C18 | 1.347244 |
| C17 | H47 | 1.082544 |
| C17 | H48 | 1.091683 |
| C17 | H46 | 1.091783 |
| C18 | H49 | 1.083746 |
| C18 | C19 | 1.471562 |
| C20 | C21 | 1.516156 |
| C20 | C22 | 1.518681 |
| C20 | H50 | 1.093273 |
| C21 | H51 | 1.090920 |
| C21 | H52 | 1.090033 |
| C21 | H53 | 1.089839 |
| C22 | H56 | 1.091077 |
| C22 | H54 | 1.090646 |
| C22 | H55 | 1.088521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26872275 | Eh |
| Nuclear Repulsion | 1743.85143383 | Eh |
| Electronic Energy | -2714.12015658 | Eh |
| One Electron Energy | -4779.60228614 | Eh |
| Two Electron Energy | 2065.48212956 | Eh |
| Potential Energy | -1935.90916987 | Eh |
| Kinetic Energy | 965.64044712 | Eh |
| Virial Ratio | 2.00479296 | |
| Dispersion correction | -0.023891284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.78868 | 20.46050 | -0.32817 |
| y | 8.28617 | -8.52934 | -0.24317 |
| z | -0.19193 | -0.10139 | -0.29332 |
| μ [Debye] | 1.27816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26872275 | Eh |
| Final Single Point Energy | -970.29261403 | |
| Nuclear Repulsion | 1743.85143383 | Eh |
| Dispersion correction | -0.023891284 | Eh |
Report data
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