GENERAL INFO
| Title: | Methoprene_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349726 |
| 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 | 1.400746 |
| O1 | C7 | 1.420145 |
| O2 | C19 | 1.337749 |
| O2 | C20 | 1.435408 |
| O3 | C19 | 1.206750 |
| C4 | H24 | 1.094019 |
| C4 | C5 | 1.522925 |
| C4 | C6 | 1.525211 |
| C4 | H23 | 1.090237 |
| C5 | H25 | 1.095672 |
| C5 | H26 | 1.094902 |
| C5 | C7 | 1.538306 |
| C6 | H27 | 1.095173 |
| C6 | H28 | 1.096397 |
| C6 | C8 | 1.535232 |
| C7 | C11 | 1.525724 |
| C7 | C10 | 1.531243 |
| C8 | H29 | 1.097362 |
| C8 | C9 | 1.539390 |
| C8 | C12 | 1.525538 |
| C9 | C13 | 1.490151 |
| C9 | H30 | 1.096265 |
| C9 | H31 | 1.094774 |
| C10 | H32 | 1.091030 |
| C10 | H33 | 1.091141 |
| C10 | H34 | 1.090592 |
| C11 | H37 | 1.090639 |
| C11 | H35 | 1.089643 |
| C11 | H36 | 1.090551 |
| C12 | H39 | 1.090512 |
| C12 | H40 | 1.092363 |
| C12 | H38 | 1.091290 |
| C13 | C15 | 1.335846 |
| C13 | H41 | 1.086084 |
| C14 | H42 | 1.096408 |
| C14 | H43 | 1.095826 |
| C14 | H44 | 1.089863 |
| C15 | H45 | 1.086565 |
| C15 | C16 | 1.461219 |
| C16 | C17 | 1.496813 |
| C16 | C18 | 1.348449 |
| C17 | H47 | 1.082427 |
| C17 | H48 | 1.091310 |
| C17 | H46 | 1.092874 |
| C18 | H49 | 1.083994 |
| C18 | C19 | 1.470401 |
| C20 | C21 | 1.516127 |
| C20 | H50 | 1.093219 |
| C20 | C22 | 1.518471 |
| C21 | H52 | 1.090026 |
| C21 | H53 | 1.089868 |
| C21 | H51 | 1.090806 |
| C22 | H54 | 1.090892 |
| C22 | H56 | 1.088378 |
| C22 | H55 | 1.090562 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26845736 | Eh |
| Nuclear Repulsion | 1905.32747199 | Eh |
| Electronic Energy | -2875.59592935 | Eh |
| One Electron Energy | -5102.84740017 | Eh |
| Two Electron Energy | 2227.25147082 | Eh |
| Potential Energy | -1935.90965201 | Eh |
| Kinetic Energy | 965.64119465 | Eh |
| Virial Ratio | 2.00479191 | |
| Dispersion correction | -0.028184482 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.73715 | 15.22102 | -0.51614 |
| y | 4.22960 | -4.54376 | -0.31416 |
| z | 4.74476 | -3.96923 | 0.77553 |
| μ [Debye] | 2.49891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26845736 | Eh |
| Final Single Point Energy | -970.29664185 | |
| Nuclear Repulsion | 1905.32747199 | Eh |
| Dispersion correction | -0.028184482 | Eh |
Report data
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