GENERAL INFO
| Title: | Methoprene_CONF532_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349762 |
| 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 | 1.420495 |
| O1 | C14 | 1.397175 |
| O2 | C20 | 1.434652 |
| O2 | C19 | 1.338021 |
| O3 | C19 | 1.206159 |
| C4 | C5 | 1.523653 |
| C4 | H23 | 1.094048 |
| C4 | C6 | 1.525085 |
| C4 | H24 | 1.092689 |
| C5 | H25 | 1.096047 |
| C5 | H26 | 1.094931 |
| C5 | C7 | 1.537864 |
| C6 | H28 | 1.096052 |
| C6 | C8 | 1.528606 |
| C6 | H27 | 1.095727 |
| C7 | C10 | 1.530794 |
| C7 | C11 | 1.525263 |
| C8 | H29 | 1.096504 |
| C8 | C12 | 1.526321 |
| C8 | C9 | 1.538274 |
| C9 | C13 | 1.492402 |
| C9 | H30 | 1.093617 |
| C9 | H31 | 1.096252 |
| C10 | H32 | 1.090627 |
| C10 | H33 | 1.091219 |
| C10 | H34 | 1.091346 |
| C11 | H37 | 1.090495 |
| C11 | H35 | 1.090635 |
| C11 | H36 | 1.089698 |
| C12 | H39 | 1.091505 |
| C12 | H38 | 1.091995 |
| C12 | H40 | 1.089517 |
| C13 | C15 | 1.335563 |
| C13 | H41 | 1.085586 |
| C14 | H44 | 1.096123 |
| C14 | H42 | 1.089956 |
| C14 | H43 | 1.096902 |
| C15 | H45 | 1.086563 |
| C15 | C16 | 1.461566 |
| C16 | C17 | 1.496776 |
| C16 | C18 | 1.347529 |
| C17 | H48 | 1.082487 |
| C17 | H46 | 1.091559 |
| C17 | H47 | 1.091859 |
| C18 | C19 | 1.471759 |
| C18 | H49 | 1.083838 |
| C20 | H50 | 1.093214 |
| C20 | C22 | 1.516116 |
| C20 | C21 | 1.519061 |
| C21 | H53 | 1.088593 |
| C21 | H51 | 1.091064 |
| C21 | H52 | 1.090582 |
| C22 | H54 | 1.090026 |
| C22 | H55 | 1.089792 |
| C22 | H56 | 1.090836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26873205 | Eh |
| Nuclear Repulsion | 1761.47923452 | Eh |
| Electronic Energy | -2731.74796657 | Eh |
| One Electron Energy | -4814.90611302 | Eh |
| Two Electron Energy | 2083.15814645 | Eh |
| Potential Energy | -1935.90973034 | Eh |
| Kinetic Energy | 965.64099829 | Eh |
| Virial Ratio | 2.00479240 | |
| Dispersion correction | -0.023879897 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.68272 | 17.62181 | -0.06091 |
| y | 10.03786 | -9.77680 | 0.26106 |
| z | -1.08204 | 0.46300 | -0.61904 |
| μ [Debye] | 1.71468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26873205 | Eh |
| Final Single Point Energy | -970.29261195 | |
| Nuclear Repulsion | 1761.47923452 | Eh |
| Dispersion correction | -0.023879897 | Eh |
Report data
This HTML file
