GENERAL INFO
| Title: | Methoprene_CONF618_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349750 |
| 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 | 1.398163 |
| O1 | C7 | 1.423074 |
| O2 | C20 | 1.434572 |
| O2 | C19 | 1.337434 |
| O3 | C19 | 1.205966 |
| C4 | H24 | 1.095092 |
| C4 | C6 | 1.523734 |
| C4 | H23 | 1.092005 |
| C4 | C5 | 1.525205 |
| C5 | C7 | 1.537472 |
| C5 | H25 | 1.095363 |
| C5 | H26 | 1.095474 |
| C6 | H28 | 1.095795 |
| C6 | H27 | 1.095261 |
| C6 | C8 | 1.528936 |
| C7 | C10 | 1.530077 |
| C7 | C11 | 1.525176 |
| C8 | H29 | 1.096440 |
| C8 | C9 | 1.540064 |
| C8 | C12 | 1.526192 |
| C9 | H31 | 1.095857 |
| C9 | H30 | 1.092476 |
| C9 | C13 | 1.492621 |
| C10 | H32 | 1.090956 |
| C10 | H33 | 1.091383 |
| C10 | H34 | 1.089926 |
| C11 | H36 | 1.091085 |
| C11 | H37 | 1.089380 |
| C11 | H35 | 1.090456 |
| C12 | H38 | 1.091749 |
| C12 | H40 | 1.090733 |
| C12 | H39 | 1.091212 |
| C13 | H41 | 1.085613 |
| C13 | C15 | 1.335514 |
| C14 | H42 | 1.090036 |
| C14 | H43 | 1.095961 |
| C14 | H44 | 1.096121 |
| C15 | C16 | 1.460968 |
| C15 | H45 | 1.086979 |
| C16 | C18 | 1.347139 |
| C16 | C17 | 1.496765 |
| C17 | H46 | 1.082570 |
| C17 | H47 | 1.091818 |
| C17 | H48 | 1.091804 |
| C18 | H49 | 1.084001 |
| C18 | C19 | 1.471704 |
| C20 | C22 | 1.518950 |
| C20 | C21 | 1.516068 |
| C20 | H50 | 1.093036 |
| C21 | H52 | 1.089796 |
| C21 | H51 | 1.089961 |
| C21 | H53 | 1.090793 |
| C22 | H55 | 1.090555 |
| C22 | H54 | 1.091197 |
| C22 | H56 | 1.088868 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26728683 | Eh |
| Nuclear Repulsion | 1838.41240832 | Eh |
| Electronic Energy | -2808.67969514 | Eh |
| One Electron Energy | -4968.76383344 | Eh |
| Two Electron Energy | 2160.08413829 | Eh |
| Potential Energy | -1935.91212720 | Eh |
| Kinetic Energy | 965.64484037 | Eh |
| Virial Ratio | 2.00478690 | |
| Dispersion correction | -0.025086096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.02076 | 17.06753 | -0.95323 |
| y | 8.12762 | -8.03548 | 0.09214 |
| z | 1.06164 | -1.46911 | -0.40747 |
| μ [Debye] | 2.64539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26728683 | Eh |
| Final Single Point Energy | -970.29237292 | |
| Nuclear Repulsion | 1838.41240832 | Eh |
| Dispersion correction | -0.025086096 | Eh |
Report data
This HTML file
