GENERAL INFO
| Title: | Methoprene_CONF291_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349816 |
| 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 | 1.419377 |
| O1 | C14 | 1.397360 |
| O2 | C20 | 1.434583 |
| O2 | C19 | 1.337972 |
| O3 | C19 | 1.205799 |
| C4 | H24 | 1.092357 |
| C4 | H23 | 1.093833 |
| C4 | C6 | 1.525089 |
| C4 | C5 | 1.524387 |
| C5 | H26 | 1.095052 |
| C5 | H25 | 1.095966 |
| C5 | C7 | 1.537938 |
| C6 | H27 | 1.096696 |
| C6 | C8 | 1.529970 |
| C6 | H28 | 1.096018 |
| C7 | C10 | 1.531029 |
| C7 | C11 | 1.526078 |
| C8 | H29 | 1.097762 |
| C8 | C12 | 1.524031 |
| C8 | C9 | 1.536744 |
| C9 | C13 | 1.491711 |
| C9 | H31 | 1.096366 |
| C9 | H30 | 1.094803 |
| C10 | H34 | 1.091212 |
| C10 | H33 | 1.091052 |
| C10 | H32 | 1.090521 |
| C11 | H35 | 1.090701 |
| C11 | H37 | 1.090433 |
| C11 | H36 | 1.089683 |
| C12 | H39 | 1.090223 |
| C12 | H40 | 1.089711 |
| C12 | H38 | 1.093051 |
| C13 | C15 | 1.335391 |
| C13 | H41 | 1.086635 |
| C14 | H43 | 1.089820 |
| C14 | H44 | 1.096777 |
| C14 | H42 | 1.095979 |
| C15 | H45 | 1.086451 |
| C15 | C16 | 1.461810 |
| C16 | C17 | 1.496945 |
| C16 | C18 | 1.347585 |
| C17 | H48 | 1.091600 |
| C17 | H46 | 1.082522 |
| C17 | H47 | 1.091633 |
| C18 | H49 | 1.083783 |
| C18 | C19 | 1.472154 |
| C20 | C21 | 1.516464 |
| C20 | C22 | 1.518655 |
| C20 | H50 | 1.093362 |
| C21 | H53 | 1.089834 |
| C21 | H52 | 1.090041 |
| C21 | H51 | 1.090771 |
| C22 | H55 | 1.090671 |
| C22 | H56 | 1.088463 |
| C22 | H54 | 1.090984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26994379 | Eh |
| Nuclear Repulsion | 1716.32440789 | Eh |
| Electronic Energy | -2686.59435168 | Eh |
| One Electron Energy | -4724.56250149 | Eh |
| Two Electron Energy | 2037.96814982 | Eh |
| Potential Energy | -1935.90595228 | Eh |
| Kinetic Energy | 965.63600849 | Eh |
| Virial Ratio | 2.00479884 | |
| Dispersion correction | -0.023378194 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.96958 | 25.55109 | -0.41849 |
| y | 6.84162 | -6.37784 | 0.46377 |
| z | 4.69748 | -3.92928 | 0.76820 |
| μ [Debye] | 2.51671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26994379 | Eh |
| Final Single Point Energy | -970.29332198 | |
| Nuclear Repulsion | 1716.32440789 | Eh |
| Dispersion correction | -0.023378194 | Eh |
Report data
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