GENERAL INFO
| Title: | Methoprene_CONF204_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349839 |
| 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 | 1.420539 |
| O1 | C14 | 1.398549 |
| O2 | C20 | 1.434797 |
| O2 | C19 | 1.338064 |
| O3 | C19 | 1.206342 |
| C4 | H23 | 1.093777 |
| C4 | H24 | 1.093216 |
| C4 | C6 | 1.524247 |
| C4 | C5 | 1.524830 |
| C5 | H25 | 1.096081 |
| C5 | H26 | 1.094773 |
| C5 | C7 | 1.537045 |
| C6 | H28 | 1.094405 |
| C6 | H27 | 1.097050 |
| C6 | C8 | 1.529337 |
| C7 | C11 | 1.525041 |
| C7 | C10 | 1.530741 |
| C8 | H29 | 1.097686 |
| C8 | C9 | 1.539442 |
| C8 | C12 | 1.524318 |
| C9 | H30 | 1.095256 |
| C9 | H31 | 1.094543 |
| C9 | C13 | 1.491101 |
| C10 | H34 | 1.091385 |
| C10 | H33 | 1.091040 |
| C10 | H32 | 1.090704 |
| C11 | H37 | 1.090716 |
| C11 | H35 | 1.089939 |
| C11 | H36 | 1.090587 |
| C12 | H39 | 1.092463 |
| C12 | H38 | 1.089974 |
| C12 | H40 | 1.091032 |
| C13 | H41 | 1.086251 |
| C13 | C15 | 1.335180 |
| C14 | H43 | 1.089859 |
| C14 | H44 | 1.096874 |
| C14 | H42 | 1.095961 |
| C15 | H45 | 1.086619 |
| C15 | C16 | 1.461280 |
| C16 | C17 | 1.496950 |
| C16 | C18 | 1.347337 |
| C17 | H48 | 1.082572 |
| C17 | H46 | 1.091479 |
| C17 | H47 | 1.091876 |
| C18 | C19 | 1.471513 |
| C18 | H49 | 1.083816 |
| C20 | C21 | 1.518944 |
| C20 | C22 | 1.516024 |
| C20 | H50 | 1.093152 |
| C21 | H52 | 1.091038 |
| C21 | H53 | 1.090587 |
| C21 | H51 | 1.088755 |
| C22 | H54 | 1.090868 |
| C22 | H55 | 1.090031 |
| C22 | H56 | 1.089871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26952358 | Eh |
| Nuclear Repulsion | 1800.90436967 | Eh |
| Electronic Energy | -2771.17389325 | Eh |
| One Electron Energy | -4893.72694107 | Eh |
| Two Electron Energy | 2122.55304781 | Eh |
| Potential Energy | -1935.91280017 | Eh |
| Kinetic Energy | 965.64327659 | Eh |
| Virial Ratio | 2.00479084 | |
| Dispersion correction | -0.023989101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.93879 | 17.69790 | -0.24089 |
| y | 10.54533 | -10.63393 | -0.08860 |
| z | 6.28288 | -5.49088 | 0.79200 |
| μ [Debye] | 2.11619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26952358 | Eh |
| Final Single Point Energy | -970.29351268 | |
| Nuclear Repulsion | 1800.90436967 | Eh |
| Dispersion correction | -0.023989101 | Eh |
Report data
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