GENERAL INFO
| Title: | Methoprene_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349855 |
| 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 | 1.399895 |
| O1 | C7 | 1.419120 |
| O2 | C19 | 1.337587 |
| O2 | C20 | 1.434481 |
| O3 | C19 | 1.207918 |
| C4 | H23 | 1.088708 |
| C4 | H24 | 1.094479 |
| C4 | C5 | 1.524701 |
| C4 | C6 | 1.526427 |
| C5 | C7 | 1.534142 |
| C5 | H25 | 1.094922 |
| C5 | H26 | 1.094639 |
| C6 | H28 | 1.096147 |
| C6 | H27 | 1.095187 |
| C6 | C8 | 1.535167 |
| C7 | C10 | 1.530428 |
| C7 | C11 | 1.530276 |
| C8 | C12 | 1.525440 |
| C8 | H29 | 1.097295 |
| C8 | C9 | 1.540330 |
| C9 | H30 | 1.096073 |
| C9 | C13 | 1.490084 |
| C9 | H31 | 1.094763 |
| C10 | H32 | 1.091258 |
| C10 | H34 | 1.091039 |
| C10 | H33 | 1.090654 |
| C11 | H35 | 1.090360 |
| C11 | H37 | 1.091197 |
| C11 | H36 | 1.091059 |
| C12 | H38 | 1.090574 |
| C12 | H39 | 1.092358 |
| C12 | H40 | 1.091307 |
| C13 | H41 | 1.086146 |
| C13 | C15 | 1.335317 |
| C14 | H42 | 1.089564 |
| C14 | H44 | 1.096322 |
| C14 | H43 | 1.095871 |
| C15 | C16 | 1.460516 |
| C15 | H45 | 1.086373 |
| C16 | C18 | 1.347855 |
| C16 | C17 | 1.496062 |
| C17 | H46 | 1.091177 |
| C17 | H48 | 1.082504 |
| C17 | H47 | 1.092016 |
| C18 | H49 | 1.083677 |
| C18 | C19 | 1.468889 |
| C20 | C21 | 1.519273 |
| C20 | H50 | 1.093046 |
| C20 | C22 | 1.515610 |
| C21 | H53 | 1.090647 |
| C21 | H51 | 1.088625 |
| C21 | H52 | 1.091003 |
| C22 | H56 | 1.090036 |
| C22 | H55 | 1.090801 |
| C22 | H54 | 1.089734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26762261 | Eh |
| Nuclear Repulsion | 1923.51197464 | Eh |
| Electronic Energy | -2893.77959725 | Eh |
| One Electron Energy | -5139.54759977 | Eh |
| Two Electron Energy | 2245.76800252 | Eh |
| Potential Energy | -1935.91177812 | Eh |
| Kinetic Energy | 965.64415551 | Eh |
| Virial Ratio | 2.00478796 | |
| Dispersion correction | -0.028017469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.30368 | 14.79785 | -0.50583 |
| y | 8.48396 | -8.31753 | 0.16644 |
| z | 3.95785 | -3.59029 | 0.36756 |
| μ [Debye] | 1.64465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26762261 | Eh |
| Final Single Point Energy | -970.29564008 | |
| Nuclear Repulsion | 1923.51197464 | Eh |
| Dispersion correction | -0.028017469 | Eh |
Report data
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