GENERAL INFO
| Title: | Methoprene_CONF233_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349830 |
| 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 | 1.419376 |
| O1 | C14 | 1.397085 |
| O2 | C20 | 1.434993 |
| O2 | C19 | 1.338039 |
| O3 | C19 | 1.205905 |
| C4 | H23 | 1.092814 |
| C4 | H24 | 1.093087 |
| C4 | C5 | 1.524583 |
| C4 | C6 | 1.524788 |
| C5 | H25 | 1.095112 |
| C5 | H26 | 1.094841 |
| C5 | C7 | 1.532873 |
| C6 | H27 | 1.097314 |
| C6 | C8 | 1.529032 |
| C6 | H28 | 1.094423 |
| C7 | C11 | 1.530550 |
| C7 | C10 | 1.530407 |
| C8 | C12 | 1.524797 |
| C8 | H29 | 1.097939 |
| C8 | C9 | 1.536986 |
| C9 | C13 | 1.491337 |
| C9 | H31 | 1.094752 |
| C9 | H30 | 1.096263 |
| C10 | H32 | 1.090634 |
| C10 | H34 | 1.090869 |
| C10 | H33 | 1.091265 |
| C11 | H35 | 1.090559 |
| C11 | H37 | 1.091303 |
| C11 | H36 | 1.090827 |
| C12 | H39 | 1.092601 |
| C12 | H38 | 1.089582 |
| C12 | H40 | 1.091150 |
| C13 | C15 | 1.335155 |
| C13 | H41 | 1.086671 |
| C14 | H42 | 1.090007 |
| C14 | H43 | 1.096366 |
| C14 | H44 | 1.096211 |
| C15 | H45 | 1.086492 |
| C15 | C16 | 1.461355 |
| C16 | C18 | 1.347453 |
| C16 | C17 | 1.497054 |
| C17 | H48 | 1.082384 |
| C17 | H47 | 1.091655 |
| C17 | H46 | 1.091655 |
| C18 | C19 | 1.470990 |
| C18 | H49 | 1.083857 |
| C20 | C21 | 1.518725 |
| C20 | H50 | 1.093011 |
| C20 | C22 | 1.515787 |
| C21 | H53 | 1.088764 |
| C21 | H52 | 1.090620 |
| C21 | H51 | 1.091081 |
| C22 | H55 | 1.089824 |
| C22 | H54 | 1.090041 |
| C22 | H56 | 1.090814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26985528 | Eh |
| Nuclear Repulsion | 1764.45922380 | Eh |
| Electronic Energy | -2734.72907908 | Eh |
| One Electron Energy | -4821.12071915 | Eh |
| Two Electron Energy | 2086.39164007 | Eh |
| Potential Energy | -1935.91832426 | Eh |
| Kinetic Energy | 965.64846898 | Eh |
| Virial Ratio | 2.00478579 | |
| Dispersion correction | -0.023315370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.38658 | 21.57490 | -0.81168 |
| y | 11.52956 | -11.36367 | 0.16589 |
| z | 5.76854 | -5.11344 | 0.65511 |
| μ [Debye] | 2.68458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26985528 | Eh |
| Final Single Point Energy | -970.29317065 | |
| Nuclear Repulsion | 1764.4592238 | Eh |
| Dispersion correction | -0.023315370 | Eh |
Report data
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