GENERAL INFO
| Title: | Methoprene_CONF256_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349821 |
| 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 | 1.420090 |
| O1 | C14 | 1.397952 |
| O2 | C19 | 1.337777 |
| O2 | C20 | 1.434556 |
| O3 | C19 | 1.206049 |
| C4 | C5 | 1.524091 |
| C4 | H23 | 1.093806 |
| C4 | C6 | 1.524820 |
| C4 | H24 | 1.092215 |
| C5 | C7 | 1.537805 |
| C5 | H26 | 1.095023 |
| C5 | H25 | 1.096014 |
| C6 | H27 | 1.096660 |
| C6 | H28 | 1.095950 |
| C6 | C8 | 1.529639 |
| C7 | C11 | 1.525684 |
| C7 | C10 | 1.530768 |
| C8 | C12 | 1.524517 |
| C8 | C9 | 1.538587 |
| C8 | H29 | 1.097839 |
| C9 | H31 | 1.095740 |
| C9 | H30 | 1.094524 |
| C9 | C13 | 1.491244 |
| C10 | H33 | 1.090649 |
| C10 | H34 | 1.091189 |
| C10 | H32 | 1.091349 |
| C11 | H37 | 1.089544 |
| C11 | H36 | 1.090604 |
| C11 | H35 | 1.090309 |
| C12 | H40 | 1.089979 |
| C12 | H39 | 1.093029 |
| C12 | H38 | 1.089462 |
| C13 | C15 | 1.335163 |
| C13 | H41 | 1.086495 |
| C14 | H42 | 1.096719 |
| C14 | H43 | 1.095970 |
| C14 | H44 | 1.089876 |
| C15 | H45 | 1.086453 |
| C15 | C16 | 1.461201 |
| C16 | C17 | 1.496953 |
| C16 | C18 | 1.347298 |
| C17 | H47 | 1.082435 |
| C17 | H48 | 1.091799 |
| C17 | H46 | 1.091556 |
| C18 | H49 | 1.083838 |
| C18 | C19 | 1.471300 |
| C20 | H50 | 1.093162 |
| C20 | C21 | 1.515816 |
| C20 | C22 | 1.518800 |
| C21 | H52 | 1.089793 |
| C21 | H51 | 1.089943 |
| C21 | H53 | 1.090730 |
| C22 | H55 | 1.091014 |
| C22 | H56 | 1.090554 |
| C22 | H54 | 1.088649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26994062 | Eh |
| Nuclear Repulsion | 1722.39950411 | Eh |
| Electronic Energy | -2692.66944472 | Eh |
| One Electron Energy | -4736.72295244 | Eh |
| Two Electron Energy | 2044.05350771 | Eh |
| Potential Energy | -1935.91713349 | Eh |
| Kinetic Energy | 965.64719287 | Eh |
| Virial Ratio | 2.00478720 | |
| Dispersion correction | -0.023485692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.00513 | 22.42759 | -0.57754 |
| y | 14.47308 | -14.22298 | 0.25010 |
| z | -1.97281 | 1.21144 | -0.76137 |
| μ [Debye] | 2.51084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26994062 | Eh |
| Final Single Point Energy | -970.29342631 | |
| Nuclear Repulsion | 1722.39950411 | Eh |
| Dispersion correction | -0.023485692 | Eh |
Report data
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