GENERAL INFO
| Title: | Methoprene_CONF387_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349793 |
| 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 | 1.397518 |
| O1 | C7 | 1.419945 |
| O2 | C20 | 1.434478 |
| O2 | C19 | 1.338097 |
| O3 | C19 | 1.206025 |
| C4 | H24 | 1.093137 |
| C4 | H23 | 1.091776 |
| C4 | C6 | 1.528614 |
| C4 | C5 | 1.525652 |
| C5 | H26 | 1.095126 |
| C5 | H25 | 1.094152 |
| C5 | C7 | 1.532969 |
| C6 | H27 | 1.095854 |
| C6 | C8 | 1.530523 |
| C6 | H28 | 1.094999 |
| C7 | C11 | 1.530451 |
| C7 | C10 | 1.530733 |
| C8 | H29 | 1.096618 |
| C8 | C12 | 1.524596 |
| C8 | C9 | 1.536088 |
| C9 | H30 | 1.096386 |
| C9 | C13 | 1.491547 |
| C9 | H31 | 1.094779 |
| C10 | H32 | 1.091014 |
| C10 | H33 | 1.090707 |
| C10 | H34 | 1.091103 |
| C11 | H36 | 1.090911 |
| C11 | H35 | 1.090409 |
| C11 | H37 | 1.091333 |
| C12 | H38 | 1.089745 |
| C12 | H40 | 1.091166 |
| C12 | H39 | 1.092567 |
| C13 | C15 | 1.335227 |
| C13 | H41 | 1.086765 |
| C14 | H43 | 1.096187 |
| C14 | H42 | 1.096337 |
| C14 | H44 | 1.089901 |
| C15 | H45 | 1.086470 |
| C15 | C16 | 1.461439 |
| C16 | C17 | 1.497334 |
| C16 | C18 | 1.347509 |
| C17 | H46 | 1.082461 |
| C17 | H47 | 1.091805 |
| C17 | H48 | 1.091529 |
| C18 | H49 | 1.083832 |
| C18 | C19 | 1.471366 |
| C20 | H50 | 1.093332 |
| C20 | C22 | 1.516310 |
| C20 | C21 | 1.518412 |
| C21 | H51 | 1.091020 |
| C21 | H52 | 1.090628 |
| C21 | H53 | 1.088589 |
| C22 | H54 | 1.090800 |
| C22 | H55 | 1.089997 |
| C22 | H56 | 1.089908 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26858857 | Eh |
| Nuclear Repulsion | 1773.94888529 | Eh |
| Electronic Energy | -2744.21747386 | Eh |
| One Electron Energy | -4840.02658966 | Eh |
| Two Electron Energy | 2095.80911579 | Eh |
| Potential Energy | -1935.91140926 | Eh |
| Kinetic Energy | 965.64282069 | Eh |
| Virial Ratio | 2.00479035 | |
| Dispersion correction | -0.023947861 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.25330 | 19.78134 | -0.47196 |
| y | 10.54288 | -10.38538 | 0.15750 |
| z | 3.84178 | -3.44913 | 0.39264 |
| μ [Debye] | 1.61104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26858857 | Eh |
| Final Single Point Energy | -970.29253643 | |
| Nuclear Repulsion | 1773.94888529 | Eh |
| Dispersion correction | -0.023947861 | Eh |
Report data
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