GENERAL INFO
| Title: | Methoprene_CONF333_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349805 |
| 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 | 1.420884 |
| O1 | C14 | 1.398860 |
| O2 | C20 | 1.434559 |
| O2 | C19 | 1.338203 |
| O3 | C19 | 1.205708 |
| C4 | C5 | 1.523931 |
| C4 | C6 | 1.523128 |
| C4 | H24 | 1.094544 |
| C4 | H23 | 1.091589 |
| C5 | H26 | 1.094670 |
| C5 | H25 | 1.095809 |
| C5 | C7 | 1.537071 |
| C6 | H27 | 1.095514 |
| C6 | H28 | 1.096029 |
| C6 | C8 | 1.529017 |
| C7 | C11 | 1.525162 |
| C7 | C10 | 1.530573 |
| C8 | C9 | 1.542347 |
| C8 | H29 | 1.096370 |
| C8 | C12 | 1.525874 |
| C9 | H31 | 1.095072 |
| C9 | H30 | 1.092027 |
| C9 | C13 | 1.492837 |
| C10 | H32 | 1.091220 |
| C10 | H33 | 1.090579 |
| C10 | H34 | 1.091196 |
| C11 | H36 | 1.090622 |
| C11 | H37 | 1.090699 |
| C11 | H35 | 1.089917 |
| C12 | H39 | 1.091790 |
| C12 | H38 | 1.090827 |
| C12 | H40 | 1.091188 |
| C13 | C15 | 1.333947 |
| C13 | H41 | 1.086523 |
| C14 | H43 | 1.095781 |
| C14 | H44 | 1.090583 |
| C14 | H42 | 1.096836 |
| C15 | H45 | 1.087882 |
| C15 | C16 | 1.469194 |
| C16 | C17 | 1.497326 |
| C16 | C18 | 1.344490 |
| C17 | H47 | 1.082782 |
| C17 | H46 | 1.093186 |
| C17 | H48 | 1.091937 |
| C18 | H49 | 1.083200 |
| C18 | C19 | 1.471633 |
| C20 | C22 | 1.515838 |
| C20 | H50 | 1.092980 |
| C20 | C21 | 1.518280 |
| C21 | H51 | 1.088927 |
| C21 | H53 | 1.090618 |
| C21 | H52 | 1.091004 |
| C22 | H55 | 1.089844 |
| C22 | H54 | 1.090049 |
| C22 | H56 | 1.090818 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26548949 | Eh |
| Nuclear Repulsion | 1888.88893251 | Eh |
| Electronic Energy | -2859.15442200 | Eh |
| One Electron Energy | -5069.77445911 | Eh |
| Two Electron Energy | 2210.62003711 | Eh |
| Potential Energy | -1935.90919280 | Eh |
| Kinetic Energy | 965.64370332 | Eh |
| Virial Ratio | 2.00478622 | |
| Dispersion correction | -0.027101577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.51988 | 13.06706 | -0.45282 |
| y | 5.68921 | -5.91772 | -0.22851 |
| z | 9.61674 | -8.74125 | 0.87550 |
| μ [Debye] | 2.57181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26548949 | Eh |
| Final Single Point Energy | -970.29259106 | |
| Nuclear Repulsion | 1888.88893251 | Eh |
| Dispersion correction | -0.027101577 | Eh |
Report data
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