GENERAL INFO
| Title: | Methoprene_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349464 |
| 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 | 1.408719 |
| O1 | C7 | 1.432067 |
| O2 | C20 | 1.444206 |
| O2 | C19 | 1.334014 |
| O3 | C19 | 1.215378 |
| C4 | H23 | 1.087722 |
| C4 | H24 | 1.094248 |
| C4 | C5 | 1.526041 |
| C4 | C6 | 1.525594 |
| C5 | H26 | 1.093654 |
| C5 | H25 | 1.095933 |
| C5 | C7 | 1.533735 |
| C6 | H28 | 1.096517 |
| C6 | H27 | 1.095637 |
| C6 | C8 | 1.533475 |
| C7 | C11 | 1.526620 |
| C7 | C10 | 1.527785 |
| C8 | H29 | 1.097001 |
| C8 | C9 | 1.540883 |
| C8 | C12 | 1.525096 |
| C9 | H30 | 1.096209 |
| C9 | C13 | 1.488971 |
| C9 | H31 | 1.094156 |
| C10 | H32 | 1.091779 |
| C10 | H34 | 1.091315 |
| C10 | H33 | 1.090690 |
| C11 | H35 | 1.091366 |
| C11 | H36 | 1.091642 |
| C11 | H37 | 1.090897 |
| C12 | H38 | 1.091104 |
| C12 | H39 | 1.092743 |
| C12 | H40 | 1.091351 |
| C13 | H41 | 1.086307 |
| C13 | C15 | 1.337381 |
| C14 | H42 | 1.094649 |
| C14 | H43 | 1.094826 |
| C14 | H44 | 1.090627 |
| C15 | H45 | 1.086454 |
| C15 | C16 | 1.459143 |
| C16 | C17 | 1.495519 |
| C16 | C18 | 1.351640 |
| C17 | H47 | 1.092572 |
| C17 | H46 | 1.090487 |
| C17 | H48 | 1.082132 |
| C18 | C19 | 1.463802 |
| C18 | H49 | 1.083913 |
| C20 | H50 | 1.091935 |
| C20 | C21 | 1.512967 |
| C20 | C22 | 1.515766 |
| C21 | H52 | 1.089750 |
| C21 | H51 | 1.091071 |
| C21 | H53 | 1.090671 |
| C22 | H55 | 1.091065 |
| C22 | H54 | 1.089773 |
| C22 | H56 | 1.090248 |
Solvation input
| CPCM Dielectric | -0.02829947Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27248198 | Eh |
| Nuclear Repulsion | 1932.79284285 | Eh |
| Electronic Energy | -2903.06532483 | Eh |
| One Electron Energy | -5158.88037813 | Eh |
| Two Electron Energy | 2255.81505330 | Eh |
| Potential Energy | -1935.88424821 | Eh |
| Kinetic Energy | 965.61176623 | Eh |
| Virial Ratio | 2.00482670 | |
| Dispersion correction | -0.028547912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.11286 | 13.13868 | -0.97418 |
| y | 7.91366 | -7.45738 | 0.45628 |
| z | 2.20173 | -1.97887 | 0.22285 |
| μ [Debye] | 2.79238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27248198 | Eh |
| Final Single Point Energy | -970.30102989 | |
| CPCM Dielectric | -0.02829947 | Eh |
| Nuclear Repulsion | 1932.79284285 | Eh |
| Dispersion correction | -0.028547912 | Eh |
Report data
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