GENERAL INFO
| Title: | Methoprene_CONF134_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349864 |
| 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 | 1.419944 |
| O1 | C14 | 1.397781 |
| O2 | C20 | 1.434700 |
| O2 | C19 | 1.337918 |
| O3 | C19 | 1.206038 |
| C4 | H23 | 1.092300 |
| C4 | H24 | 1.093941 |
| C4 | C6 | 1.524713 |
| C4 | C5 | 1.524032 |
| C5 | H25 | 1.096120 |
| C5 | H26 | 1.094855 |
| C5 | C7 | 1.537794 |
| C6 | H28 | 1.096930 |
| C6 | H27 | 1.095389 |
| C6 | C8 | 1.529950 |
| C7 | C11 | 1.525031 |
| C7 | C10 | 1.530752 |
| C8 | C12 | 1.524573 |
| C8 | H29 | 1.097729 |
| C8 | C9 | 1.536497 |
| C9 | H31 | 1.094684 |
| C9 | H30 | 1.095049 |
| C9 | C13 | 1.491145 |
| C10 | H34 | 1.090458 |
| C10 | H33 | 1.091168 |
| C10 | H32 | 1.091262 |
| C11 | H37 | 1.090263 |
| C11 | H35 | 1.090526 |
| C11 | H36 | 1.089505 |
| C12 | H38 | 1.092639 |
| C12 | H40 | 1.090790 |
| C12 | H39 | 1.089899 |
| C13 | C15 | 1.335307 |
| C13 | H41 | 1.086559 |
| C14 | H44 | 1.090194 |
| C14 | H42 | 1.096884 |
| C14 | H43 | 1.095856 |
| C15 | H45 | 1.086462 |
| C15 | C16 | 1.461128 |
| C16 | C17 | 1.496741 |
| C16 | C18 | 1.347536 |
| C17 | H46 | 1.091694 |
| C17 | H47 | 1.082431 |
| C17 | H48 | 1.091554 |
| C18 | H49 | 1.083740 |
| C18 | C19 | 1.471531 |
| C20 | C22 | 1.515875 |
| C20 | H50 | 1.093244 |
| C20 | C21 | 1.518551 |
| C21 | H53 | 1.088654 |
| C21 | H51 | 1.090993 |
| C21 | H52 | 1.090596 |
| C22 | H54 | 1.090734 |
| C22 | H55 | 1.089977 |
| C22 | H56 | 1.089866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26998629 | Eh |
| Nuclear Repulsion | 1734.76583983 | Eh |
| Electronic Energy | -2705.03582613 | Eh |
| One Electron Energy | -4761.45163054 | Eh |
| Two Electron Energy | 2056.41580441 | Eh |
| Potential Energy | -1935.91825762 | Eh |
| Kinetic Energy | 965.64827132 | Eh |
| Virial Ratio | 2.00478613 | |
| Dispersion correction | -0.023555979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.22365 | 23.51370 | -0.70996 |
| y | 7.81634 | -7.71260 | 0.10374 |
| z | 5.94301 | -5.11539 | 0.82762 |
| μ [Debye] | 2.78411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26998629 | Eh |
| Final Single Point Energy | -970.29354227 | |
| Nuclear Repulsion | 1734.76583983 | Eh |
| Dispersion correction | -0.023555979 | Eh |
Report data
This HTML file
