GENERAL INFO
| Title: | Methoprene_CONF270_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349819 |
| 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 | 1.397458 |
| O1 | C7 | 1.419970 |
| O2 | C19 | 1.337249 |
| O2 | C20 | 1.434988 |
| O3 | C19 | 1.205952 |
| C4 | H24 | 1.090423 |
| C4 | C6 | 1.527029 |
| C4 | H23 | 1.092845 |
| C4 | C5 | 1.524991 |
| C5 | H26 | 1.094637 |
| C5 | H25 | 1.096825 |
| C5 | C7 | 1.538448 |
| C6 | H28 | 1.095930 |
| C6 | H27 | 1.096054 |
| C6 | C8 | 1.532501 |
| C7 | C10 | 1.530611 |
| C7 | C11 | 1.524640 |
| C8 | H29 | 1.096733 |
| C8 | C9 | 1.536776 |
| C8 | C12 | 1.526931 |
| C9 | H30 | 1.097041 |
| C9 | H31 | 1.094930 |
| C9 | C13 | 1.491821 |
| C10 | H32 | 1.090531 |
| C10 | H34 | 1.091350 |
| C10 | H33 | 1.091052 |
| C11 | H37 | 1.089641 |
| C11 | H35 | 1.090339 |
| C11 | H36 | 1.090544 |
| C12 | H38 | 1.090556 |
| C12 | H40 | 1.091017 |
| C12 | H39 | 1.092555 |
| C13 | H41 | 1.086782 |
| C13 | C15 | 1.335366 |
| C14 | H42 | 1.089935 |
| C14 | H44 | 1.095971 |
| C14 | H43 | 1.096803 |
| C15 | C16 | 1.460360 |
| C15 | H45 | 1.086611 |
| C16 | C18 | 1.347351 |
| C16 | C17 | 1.496465 |
| C17 | H47 | 1.082479 |
| C17 | H46 | 1.091552 |
| C17 | H48 | 1.091573 |
| C18 | C19 | 1.471215 |
| C18 | H49 | 1.083796 |
| C20 | H50 | 1.093249 |
| C20 | C21 | 1.518705 |
| C20 | C22 | 1.516010 |
| C21 | H51 | 1.090575 |
| C21 | H52 | 1.088580 |
| C21 | H53 | 1.090964 |
| C22 | H54 | 1.089853 |
| C22 | H56 | 1.089955 |
| C22 | H55 | 1.090751 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26592168 | Eh |
| Nuclear Repulsion | 1864.19825909 | Eh |
| Electronic Energy | -2834.46418077 | Eh |
| One Electron Energy | -5020.39705863 | Eh |
| Two Electron Energy | 2185.93287786 | Eh |
| Potential Energy | -1935.91670097 | Eh |
| Kinetic Energy | 965.65077929 | Eh |
| Virial Ratio | 2.00477931 | |
| Dispersion correction | -0.026814529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.06937 | 17.33611 | -0.73326 |
| y | 4.77150 | -5.21399 | -0.44249 |
| z | 2.78952 | -2.56879 | 0.22073 |
| μ [Debye] | 2.24799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26592168 | Eh |
| Final Single Point Energy | -970.29273621 | |
| Nuclear Repulsion | 1864.19825909 | Eh |
| Dispersion correction | -0.026814529 | Eh |
Report data
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