GENERAL INFO
| Title: | Methoprene_CONF266_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349820 |
| 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 | 1.397276 |
| O1 | C7 | 1.419581 |
| O2 | C19 | 1.338075 |
| O2 | C20 | 1.434271 |
| O3 | C19 | 1.206099 |
| C4 | C6 | 1.525057 |
| C4 | H23 | 1.092912 |
| C4 | H24 | 1.092962 |
| C4 | C5 | 1.524484 |
| C5 | H26 | 1.094752 |
| C5 | C7 | 1.533154 |
| C5 | H25 | 1.095161 |
| C6 | C8 | 1.529343 |
| C6 | H28 | 1.095540 |
| C6 | H27 | 1.096869 |
| C7 | C11 | 1.530612 |
| C7 | C10 | 1.530398 |
| C8 | C9 | 1.536491 |
| C8 | H29 | 1.097808 |
| C8 | C12 | 1.524237 |
| C9 | C13 | 1.491093 |
| C9 | H30 | 1.094641 |
| C9 | H31 | 1.096239 |
| C10 | H34 | 1.091235 |
| C10 | H33 | 1.090633 |
| C10 | H32 | 1.090970 |
| C11 | H36 | 1.090470 |
| C11 | H35 | 1.091372 |
| C11 | H37 | 1.090919 |
| C12 | H40 | 1.089698 |
| C12 | H39 | 1.090248 |
| C12 | H38 | 1.093031 |
| C13 | C15 | 1.335273 |
| C13 | H41 | 1.086687 |
| C14 | H43 | 1.096442 |
| C14 | H44 | 1.096079 |
| C14 | H42 | 1.089978 |
| C15 | H45 | 1.086480 |
| C15 | C16 | 1.461741 |
| C16 | C18 | 1.347391 |
| C16 | C17 | 1.496547 |
| C17 | H46 | 1.091708 |
| C17 | H48 | 1.082491 |
| C17 | H47 | 1.091627 |
| C18 | H49 | 1.083829 |
| C18 | C19 | 1.471773 |
| C20 | C22 | 1.518560 |
| C20 | H50 | 1.092982 |
| C20 | C21 | 1.516177 |
| C21 | H51 | 1.090848 |
| C21 | H53 | 1.089784 |
| C21 | H52 | 1.090024 |
| C22 | H55 | 1.091062 |
| C22 | H54 | 1.088887 |
| C22 | H56 | 1.090545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27009438 | Eh |
| Nuclear Repulsion | 1710.98393075 | Eh |
| Electronic Energy | -2681.25402513 | Eh |
| One Electron Energy | -4714.05389885 | Eh |
| Two Electron Energy | 2032.79987372 | Eh |
| Potential Energy | -1935.91350044 | Eh |
| Kinetic Energy | 965.64340606 | Eh |
| Virial Ratio | 2.00479130 | |
| Dispersion correction | -0.023062082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.00605 | 23.39336 | -0.61269 |
| y | 17.01058 | -16.02435 | 0.98623 |
| z | 4.12312 | -4.16752 | -0.04440 |
| μ [Debye] | 2.95331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27009438 | Eh |
| Final Single Point Energy | -970.29315646 | |
| Nuclear Repulsion | 1710.98393075 | Eh |
| Dispersion correction | -0.023062082 | Eh |
Report data
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