GENERAL INFO
| Title: | Methoprene_CONF559_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349755 |
| 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 | 1.422757 |
| O1 | C14 | 1.398264 |
| O2 | C20 | 1.435405 |
| O2 | C19 | 1.337482 |
| O3 | C19 | 1.205784 |
| C4 | C6 | 1.525354 |
| C4 | H23 | 1.094912 |
| C4 | C5 | 1.526010 |
| C4 | H24 | 1.092194 |
| C5 | H26 | 1.095291 |
| C5 | C7 | 1.538682 |
| C5 | H25 | 1.095297 |
| C6 | H27 | 1.096793 |
| C6 | C8 | 1.529177 |
| C6 | H28 | 1.094820 |
| C7 | C10 | 1.525259 |
| C7 | C11 | 1.530223 |
| C8 | C9 | 1.535769 |
| C8 | H29 | 1.098116 |
| C8 | C12 | 1.525092 |
| C9 | C13 | 1.491702 |
| C9 | H31 | 1.094719 |
| C9 | H30 | 1.096547 |
| C10 | H33 | 1.089284 |
| C10 | H34 | 1.090382 |
| C10 | H32 | 1.091080 |
| C11 | H37 | 1.091552 |
| C11 | H36 | 1.091136 |
| C11 | H35 | 1.089843 |
| C12 | H40 | 1.092538 |
| C12 | H39 | 1.089501 |
| C12 | H38 | 1.091090 |
| C13 | H41 | 1.086770 |
| C13 | C15 | 1.335347 |
| C14 | H42 | 1.089968 |
| C14 | H43 | 1.096115 |
| C14 | H44 | 1.096076 |
| C15 | C16 | 1.461627 |
| C15 | H45 | 1.086472 |
| C16 | C18 | 1.347416 |
| C16 | C17 | 1.497002 |
| C17 | H47 | 1.082440 |
| C17 | H46 | 1.091496 |
| C17 | H48 | 1.091845 |
| C18 | C19 | 1.471944 |
| C18 | H49 | 1.083877 |
| C20 | C21 | 1.518480 |
| C20 | H50 | 1.093162 |
| C20 | C22 | 1.515707 |
| C21 | H53 | 1.091031 |
| C21 | H51 | 1.090628 |
| C21 | H52 | 1.088629 |
| C22 | H56 | 1.090048 |
| C22 | H54 | 1.089813 |
| C22 | H55 | 1.090806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26841220 | Eh |
| Nuclear Repulsion | 1756.58152437 | Eh |
| Electronic Energy | -2726.84993657 | Eh |
| One Electron Energy | -4805.00589489 | Eh |
| Two Electron Energy | 2078.15595831 | Eh |
| Potential Energy | -1935.90659503 | Eh |
| Kinetic Energy | 965.63818283 | Eh |
| Virial Ratio | 2.00479499 | |
| Dispersion correction | -0.023370020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.34832 | 20.11605 | -0.23227 |
| y | 7.62509 | -8.09851 | -0.47342 |
| z | 1.77203 | -1.63782 | 0.13420 |
| μ [Debye] | 1.38309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2684122 | Eh |
| Final Single Point Energy | -970.29178223 | |
| Nuclear Repulsion | 1756.58152437 | Eh |
| Dispersion correction | -0.023370020 | Eh |
Report data
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