GENERAL INFO
| Title: | Methoprene_CONF232_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349505 |
| 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 | 1.407626 |
| O1 | C7 | 1.429040 |
| O2 | C19 | 1.334136 |
| O2 | C20 | 1.444162 |
| O3 | C19 | 1.215053 |
| C4 | H23 | 1.094539 |
| C4 | C6 | 1.524088 |
| C4 | C5 | 1.524956 |
| C4 | H24 | 1.091861 |
| C5 | H25 | 1.093911 |
| C5 | C7 | 1.532617 |
| C5 | H26 | 1.096285 |
| C6 | C8 | 1.529349 |
| C6 | H27 | 1.096266 |
| C6 | H28 | 1.095365 |
| C7 | C10 | 1.527683 |
| C7 | C11 | 1.528028 |
| C8 | C12 | 1.524442 |
| C8 | H29 | 1.097196 |
| C8 | C9 | 1.538071 |
| C9 | H31 | 1.095557 |
| C9 | C13 | 1.489782 |
| C9 | H30 | 1.094258 |
| C10 | H34 | 1.091015 |
| C10 | H33 | 1.090770 |
| C10 | H32 | 1.090787 |
| C11 | H37 | 1.091553 |
| C11 | H36 | 1.091023 |
| C11 | H35 | 1.090537 |
| C12 | H38 | 1.090966 |
| C12 | H40 | 1.093243 |
| C12 | H39 | 1.090012 |
| C13 | C15 | 1.337358 |
| C13 | H41 | 1.086475 |
| C14 | H44 | 1.090285 |
| C14 | H42 | 1.094037 |
| C14 | H43 | 1.094324 |
| C15 | C16 | 1.460713 |
| C15 | H45 | 1.086491 |
| C16 | C18 | 1.351429 |
| C16 | C17 | 1.495874 |
| C17 | H47 | 1.082408 |
| C17 | H48 | 1.091540 |
| C17 | H46 | 1.091242 |
| C18 | H49 | 1.084111 |
| C18 | C19 | 1.464796 |
| C20 | C21 | 1.516277 |
| C20 | H50 | 1.092055 |
| C20 | C22 | 1.513124 |
| C21 | H53 | 1.091174 |
| C21 | H51 | 1.090259 |
| C21 | H52 | 1.089628 |
| C22 | H56 | 1.090401 |
| C22 | H55 | 1.089492 |
| C22 | H54 | 1.091036 |
Solvation input
| CPCM Dielectric | -0.02800296Eh |
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 | -970.27525636 | Eh |
| Nuclear Repulsion | 1714.51159091 | Eh |
| Electronic Energy | -2684.78684727 | Eh |
| One Electron Energy | -4721.86161222 | Eh |
| Two Electron Energy | 2037.07476495 | Eh |
| Potential Energy | -1935.88627851 | Eh |
| Kinetic Energy | 965.61102216 | Eh |
| Virial Ratio | 2.00483034 | |
| Dispersion correction | -0.023141611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.30296 | 23.81413 | -1.48883 |
| y | 13.19642 | -12.66863 | 0.52779 |
| z | 0.30912 | -0.61682 | -0.30770 |
| μ [Debye] | 4.09053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27525636 | Eh |
| Final Single Point Energy | -970.29839797 | |
| CPCM Dielectric | -0.02800296 | Eh |
| Nuclear Repulsion | 1714.51159091 | Eh |
| Dispersion correction | -0.023141611 | Eh |
Report data
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