GENERAL INFO
| Title: | Methoprene_CONF158_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349858 |
| 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 | 1.398200 |
| O1 | C7 | 1.420497 |
| O2 | C20 | 1.435124 |
| O2 | C19 | 1.337660 |
| O3 | C19 | 1.206012 |
| C4 | C5 | 1.524516 |
| C4 | H23 | 1.093789 |
| C4 | H24 | 1.092923 |
| C4 | C6 | 1.524210 |
| C5 | H25 | 1.096066 |
| C5 | C7 | 1.536506 |
| C5 | H26 | 1.094747 |
| C6 | H27 | 1.097130 |
| C6 | C8 | 1.529364 |
| C6 | H28 | 1.094580 |
| C7 | C11 | 1.525422 |
| C7 | C10 | 1.530974 |
| C8 | H29 | 1.097882 |
| C8 | C9 | 1.538326 |
| C8 | C12 | 1.524761 |
| C9 | H31 | 1.094649 |
| C9 | H30 | 1.095772 |
| C9 | C13 | 1.491086 |
| C10 | H33 | 1.091307 |
| C10 | H34 | 1.090610 |
| C10 | H32 | 1.091078 |
| C11 | H37 | 1.090475 |
| C11 | H36 | 1.089701 |
| C11 | H35 | 1.090708 |
| C12 | H39 | 1.089811 |
| C12 | H40 | 1.092483 |
| C12 | H38 | 1.091023 |
| C13 | C15 | 1.335246 |
| C13 | H41 | 1.086488 |
| C14 | H44 | 1.090064 |
| C14 | H42 | 1.096995 |
| C14 | H43 | 1.095966 |
| C15 | H45 | 1.086572 |
| C15 | C16 | 1.461362 |
| C16 | C18 | 1.347296 |
| C16 | C17 | 1.497042 |
| C17 | H47 | 1.091671 |
| C17 | H46 | 1.082545 |
| C17 | H48 | 1.091706 |
| C18 | C19 | 1.471527 |
| C18 | H49 | 1.083893 |
| C20 | C21 | 1.516373 |
| C20 | H50 | 1.093300 |
| C20 | C22 | 1.518893 |
| C21 | H51 | 1.090902 |
| C21 | H52 | 1.089970 |
| C21 | H53 | 1.089853 |
| C22 | H54 | 1.091070 |
| C22 | H55 | 1.090619 |
| C22 | H56 | 1.088473 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26982090 | Eh |
| Nuclear Repulsion | 1786.34110252 | Eh |
| Electronic Energy | -2756.61092342 | Eh |
| One Electron Energy | -4864.61259636 | Eh |
| Two Electron Energy | 2108.00167294 | Eh |
| Potential Energy | -1935.91389421 | Eh |
| Kinetic Energy | 965.64407331 | Eh |
| Virial Ratio | 2.00479032 | |
| Dispersion correction | -0.023833643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24618 | 18.02934 | -0.21685 |
| y | 8.29344 | -8.37675 | -0.08331 |
| z | 5.66368 | -4.87440 | 0.78928 |
| μ [Debye] | 2.09127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2698209 | Eh |
| Final Single Point Energy | -970.29365454 | |
| Nuclear Repulsion | 1786.34110252 | Eh |
| Dispersion correction | -0.023833643 | Eh |
Report data
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