GENERAL INFO
| Title: | Methoprene_CONF56_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349754 |
| 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 | 1.399764 |
| O1 | C7 | 1.420095 |
| O2 | C20 | 1.435017 |
| O2 | C19 | 1.337422 |
| O3 | C19 | 1.206064 |
| C4 | C5 | 1.524135 |
| C4 | H24 | 1.094441 |
| C4 | H23 | 1.091855 |
| C4 | C6 | 1.522765 |
| C5 | H26 | 1.094692 |
| C5 | H25 | 1.095827 |
| C5 | C7 | 1.537130 |
| C6 | H28 | 1.096255 |
| C6 | H27 | 1.095438 |
| C6 | C8 | 1.528906 |
| C7 | C11 | 1.525226 |
| C7 | C10 | 1.530932 |
| C8 | H29 | 1.096283 |
| C8 | C9 | 1.540823 |
| C8 | C12 | 1.526046 |
| C9 | C13 | 1.492594 |
| C9 | H31 | 1.095902 |
| C9 | H30 | 1.092363 |
| C10 | H33 | 1.090961 |
| C10 | H34 | 1.091154 |
| C10 | H32 | 1.090662 |
| C11 | H35 | 1.090723 |
| C11 | H36 | 1.089839 |
| C11 | H37 | 1.090582 |
| C12 | H40 | 1.091888 |
| C12 | H39 | 1.090811 |
| C12 | H38 | 1.091186 |
| C13 | C15 | 1.335949 |
| C13 | H41 | 1.085820 |
| C14 | H42 | 1.095878 |
| C14 | H44 | 1.096348 |
| C14 | H43 | 1.090089 |
| C15 | C16 | 1.461070 |
| C15 | H45 | 1.086825 |
| C16 | C17 | 1.496244 |
| C16 | C18 | 1.347488 |
| C17 | H47 | 1.082491 |
| C17 | H48 | 1.091809 |
| C17 | H46 | 1.091711 |
| C18 | C19 | 1.471616 |
| C18 | H49 | 1.083910 |
| C20 | H50 | 1.093277 |
| C20 | C22 | 1.515849 |
| C20 | C21 | 1.518656 |
| C21 | H51 | 1.090544 |
| C21 | H52 | 1.088599 |
| C21 | H53 | 1.091020 |
| C22 | H54 | 1.089955 |
| C22 | H56 | 1.090795 |
| C22 | H55 | 1.089881 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26918292 | Eh |
| Nuclear Repulsion | 1891.09739232 | Eh |
| Electronic Energy | -2861.36657524 | Eh |
| One Electron Energy | -5074.19113139 | Eh |
| Two Electron Energy | 2212.82455615 | Eh |
| Potential Energy | -1935.91768926 | Eh |
| Kinetic Energy | 965.64850633 | Eh |
| Virial Ratio | 2.00478505 | |
| Dispersion correction | -0.027280730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.47445 | 14.85955 | -0.61490 |
| y | 6.39958 | -6.28114 | 0.11843 |
| z | 1.75893 | -1.80774 | -0.04882 |
| μ [Debye] | 1.59651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26918292 | Eh |
| Final Single Point Energy | -970.29646365 | |
| Nuclear Repulsion | 1891.09739232 | Eh |
| Dispersion correction | -0.027280730 | Eh |
Report data
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