GENERAL INFO
| Title: | Methoprene_CONF383_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349794 |
| 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 | 1.397503 |
| O1 | C7 | 1.420033 |
| O2 | C20 | 1.434304 |
| O2 | C19 | 1.338189 |
| O3 | C19 | 1.206254 |
| C4 | H24 | 1.093255 |
| C4 | H23 | 1.091497 |
| C4 | C6 | 1.528561 |
| C4 | C5 | 1.525455 |
| C5 | H26 | 1.095014 |
| C5 | H25 | 1.094079 |
| C5 | C7 | 1.533313 |
| C6 | H27 | 1.096008 |
| C6 | C8 | 1.530538 |
| C6 | H28 | 1.095008 |
| C7 | C10 | 1.530623 |
| C7 | C11 | 1.530566 |
| C8 | H29 | 1.096562 |
| C8 | C12 | 1.524483 |
| C8 | C9 | 1.536071 |
| C9 | H30 | 1.096377 |
| C9 | C13 | 1.491396 |
| C9 | H31 | 1.094792 |
| C10 | H33 | 1.090683 |
| C10 | H32 | 1.090971 |
| C10 | H34 | 1.091285 |
| C11 | H35 | 1.090456 |
| C11 | H36 | 1.090957 |
| C11 | H37 | 1.091324 |
| C12 | H38 | 1.089741 |
| C12 | H40 | 1.091208 |
| C12 | H39 | 1.092635 |
| C13 | C15 | 1.335230 |
| C13 | H41 | 1.086772 |
| C14 | H43 | 1.096048 |
| C14 | H44 | 1.089910 |
| C14 | H42 | 1.096369 |
| C15 | H45 | 1.086496 |
| C15 | C16 | 1.461410 |
| C16 | C17 | 1.497203 |
| C16 | C18 | 1.347502 |
| C17 | H48 | 1.082447 |
| C17 | H47 | 1.091522 |
| C17 | H46 | 1.091770 |
| C18 | H49 | 1.083838 |
| C18 | C19 | 1.471296 |
| C20 | C21 | 1.518709 |
| C20 | H50 | 1.093142 |
| C20 | C22 | 1.516041 |
| C21 | H51 | 1.091107 |
| C21 | H52 | 1.090547 |
| C21 | H53 | 1.088782 |
| C22 | H56 | 1.089801 |
| C22 | H54 | 1.090839 |
| C22 | H55 | 1.090007 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26879427 | Eh |
| Nuclear Repulsion | 1770.66009378 | Eh |
| Electronic Energy | -2740.92888804 | Eh |
| One Electron Energy | -4833.45804463 | Eh |
| Two Electron Energy | 2092.52915658 | Eh |
| Potential Energy | -1935.90994424 | Eh |
| Kinetic Energy | 965.64114997 | Eh |
| Virial Ratio | 2.00479230 | |
| Dispersion correction | -0.023964608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67710 | 20.16576 | -0.51133 |
| y | 11.68468 | -11.41815 | 0.26654 |
| z | 4.37189 | -3.93302 | 0.43888 |
| μ [Debye] | 1.84191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26879427 | Eh |
| Final Single Point Energy | -970.29275887 | |
| Nuclear Repulsion | 1770.66009378 | Eh |
| Dispersion correction | -0.023964608 | Eh |
Report data
This HTML file
