GENERAL INFO
| Title: | Methoprene_CONF413_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349789 |
| 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 | 1.419993 |
| O1 | C14 | 1.397696 |
| O2 | C20 | 1.434519 |
| O2 | C19 | 1.337742 |
| O3 | C19 | 1.205918 |
| C4 | H23 | 1.093577 |
| C4 | H24 | 1.093870 |
| C4 | C6 | 1.524363 |
| C4 | C5 | 1.524365 |
| C5 | H26 | 1.095900 |
| C5 | C7 | 1.537782 |
| C5 | H25 | 1.094924 |
| C6 | C8 | 1.529781 |
| C6 | H27 | 1.095342 |
| C6 | H28 | 1.096048 |
| C7 | C11 | 1.530552 |
| C7 | C10 | 1.525543 |
| C8 | C12 | 1.524150 |
| C8 | H29 | 1.096462 |
| C8 | C9 | 1.540640 |
| C9 | C13 | 1.492437 |
| C9 | H31 | 1.093349 |
| C9 | H30 | 1.094242 |
| C10 | H33 | 1.090409 |
| C10 | H32 | 1.089876 |
| C10 | H34 | 1.090608 |
| C11 | H37 | 1.090516 |
| C11 | H36 | 1.091281 |
| C11 | H35 | 1.091178 |
| C12 | H38 | 1.091287 |
| C12 | H39 | 1.090941 |
| C12 | H40 | 1.091171 |
| C13 | C15 | 1.335384 |
| C13 | H41 | 1.085873 |
| C14 | H42 | 1.096843 |
| C14 | H43 | 1.089889 |
| C14 | H44 | 1.095874 |
| C15 | C16 | 1.461274 |
| C15 | H45 | 1.086598 |
| C16 | C18 | 1.347272 |
| C16 | C17 | 1.496816 |
| C17 | H47 | 1.091713 |
| C17 | H48 | 1.082523 |
| C17 | H46 | 1.091705 |
| C18 | C19 | 1.471326 |
| C18 | H49 | 1.083795 |
| C20 | C21 | 1.518458 |
| C20 | C22 | 1.516070 |
| C20 | H50 | 1.093216 |
| C21 | H52 | 1.090584 |
| C21 | H51 | 1.091051 |
| C21 | H53 | 1.088639 |
| C22 | H55 | 1.089792 |
| C22 | H54 | 1.090012 |
| C22 | H56 | 1.090789 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26889397 | Eh |
| Nuclear Repulsion | 1773.23816363 | Eh |
| Electronic Energy | -2743.50705760 | Eh |
| One Electron Energy | -4838.36235807 | Eh |
| Two Electron Energy | 2094.85530047 | Eh |
| Potential Energy | -1935.91662583 | Eh |
| Kinetic Energy | 965.64773186 | Eh |
| Virial Ratio | 2.00478556 | |
| Dispersion correction | -0.024437962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.65619 | 19.12090 | -0.53529 |
| y | 6.41035 | -6.71460 | -0.30426 |
| z | 5.44822 | -5.00865 | 0.43957 |
| μ [Debye] | 1.92293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26889397 | Eh |
| Final Single Point Energy | -970.29333193 | |
| Nuclear Repulsion | 1773.23816363 | Eh |
| Dispersion correction | -0.024437962 | Eh |
Report data
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