GENERAL INFO
| Title: | Methoprene_CONF108_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349870 |
| 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 | 1.400810 |
| O1 | C7 | 1.419957 |
| O2 | C19 | 1.337631 |
| O2 | C20 | 1.435233 |
| O3 | C19 | 1.206908 |
| C4 | H24 | 1.090578 |
| C4 | H23 | 1.092849 |
| C4 | C5 | 1.523506 |
| C4 | C6 | 1.526385 |
| C5 | H26 | 1.095816 |
| C5 | H25 | 1.095234 |
| C5 | C7 | 1.538435 |
| C6 | H27 | 1.095790 |
| C6 | C8 | 1.536456 |
| C6 | H28 | 1.095189 |
| C7 | C10 | 1.525661 |
| C7 | C11 | 1.531076 |
| C8 | H29 | 1.095377 |
| C8 | C9 | 1.541393 |
| C8 | C12 | 1.525741 |
| C9 | H31 | 1.096654 |
| C9 | H30 | 1.093467 |
| C9 | C13 | 1.491031 |
| C10 | H32 | 1.090653 |
| C10 | H33 | 1.089636 |
| C10 | H34 | 1.090573 |
| C11 | H36 | 1.091108 |
| C11 | H37 | 1.091152 |
| C11 | H35 | 1.090658 |
| C12 | H38 | 1.090820 |
| C12 | H40 | 1.091308 |
| C12 | H39 | 1.091131 |
| C13 | H41 | 1.085442 |
| C13 | C15 | 1.336007 |
| C14 | H44 | 1.089797 |
| C14 | H42 | 1.095826 |
| C14 | H43 | 1.096393 |
| C15 | C16 | 1.460695 |
| C15 | H45 | 1.086610 |
| C16 | C17 | 1.496708 |
| C16 | C18 | 1.348204 |
| C17 | H47 | 1.082470 |
| C17 | H46 | 1.091104 |
| C17 | H48 | 1.093140 |
| C18 | C19 | 1.470144 |
| C18 | H49 | 1.083993 |
| C20 | C22 | 1.518922 |
| C20 | H50 | 1.093241 |
| C20 | C21 | 1.515805 |
| C21 | H52 | 1.090014 |
| C21 | H51 | 1.090816 |
| C21 | H53 | 1.089784 |
| C22 | H54 | 1.090667 |
| C22 | H56 | 1.091060 |
| C22 | H55 | 1.088494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26580194 | Eh |
| Nuclear Repulsion | 1922.67078951 | Eh |
| Electronic Energy | -2892.93659146 | Eh |
| One Electron Energy | -5137.54960578 | Eh |
| Two Electron Energy | 2244.61301433 | Eh |
| Potential Energy | -1935.90803762 | Eh |
| Kinetic Energy | 965.64223568 | Eh |
| Virial Ratio | 2.00478807 | |
| Dispersion correction | -0.028944644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.63241 | 15.10485 | -0.52756 |
| y | 7.37150 | -7.64760 | -0.27611 |
| z | -3.73022 | 2.86408 | -0.86614 |
| μ [Debye] | 2.67162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26580194 | Eh |
| Final Single Point Energy | -970.29474659 | |
| Nuclear Repulsion | 1922.67078951 | Eh |
| Dispersion correction | -0.028944644 | Eh |
Report data
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