GENERAL INFO
| Title: | Methoprene_CONF481_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349773 |
| 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 | 1.398228 |
| O1 | C7 | 1.422448 |
| O2 | C20 | 1.434627 |
| O2 | C19 | 1.337629 |
| O3 | C19 | 1.205955 |
| C4 | C6 | 1.525233 |
| C4 | H23 | 1.094885 |
| C4 | C5 | 1.526052 |
| C4 | H24 | 1.092175 |
| C5 | H25 | 1.095463 |
| C5 | H26 | 1.095420 |
| C5 | C7 | 1.537877 |
| C6 | H27 | 1.096848 |
| C6 | C8 | 1.529020 |
| C6 | H28 | 1.094556 |
| C7 | C11 | 1.530375 |
| C7 | C10 | 1.525167 |
| C8 | C9 | 1.536943 |
| C8 | H29 | 1.098020 |
| C8 | C12 | 1.525164 |
| C9 | H31 | 1.094662 |
| C9 | C13 | 1.491389 |
| C9 | H30 | 1.096214 |
| C10 | H33 | 1.089305 |
| C10 | H34 | 1.090487 |
| C10 | H32 | 1.091103 |
| C11 | H36 | 1.091141 |
| C11 | H35 | 1.089867 |
| C11 | H37 | 1.091600 |
| C12 | H40 | 1.092537 |
| C12 | H39 | 1.089535 |
| C12 | H38 | 1.091073 |
| C13 | C15 | 1.335344 |
| C13 | H41 | 1.086660 |
| C14 | H44 | 1.090011 |
| C14 | H42 | 1.096015 |
| C14 | H43 | 1.095975 |
| C15 | H45 | 1.086462 |
| C15 | C16 | 1.461566 |
| C16 | C17 | 1.496902 |
| C16 | C18 | 1.347326 |
| C17 | H47 | 1.091763 |
| C17 | H46 | 1.082462 |
| C17 | H48 | 1.091588 |
| C18 | H49 | 1.083839 |
| C18 | C19 | 1.472076 |
| C20 | H50 | 1.093050 |
| C20 | C21 | 1.518735 |
| C20 | C22 | 1.515982 |
| C21 | H53 | 1.091047 |
| C21 | H52 | 1.088756 |
| C21 | H51 | 1.090517 |
| C22 | H55 | 1.089843 |
| C22 | H54 | 1.089970 |
| C22 | H56 | 1.090846 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26859616 | Eh |
| Nuclear Repulsion | 1763.86745668 | Eh |
| Electronic Energy | -2734.13605284 | Eh |
| One Electron Energy | -4819.57214508 | Eh |
| Two Electron Energy | 2085.43609224 | Eh |
| Potential Energy | -1935.90925753 | Eh |
| Kinetic Energy | 965.64066137 | Eh |
| Virial Ratio | 2.00479261 | |
| Dispersion correction | -0.023444461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.81476 | 19.57978 | -0.23498 |
| y | 8.54433 | -8.94998 | -0.40566 |
| z | 2.12899 | -1.95689 | 0.17210 |
| μ [Debye] | 1.26936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26859616 | Eh |
| Final Single Point Energy | -970.29204062 | |
| Nuclear Repulsion | 1763.86745668 | Eh |
| Dispersion correction | -0.023444461 | Eh |
Report data
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