GENERAL INFO
| Title: | Methoprene_CONF454_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349438 |
| 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 | 1.430161 |
| O1 | C14 | 1.408633 |
| O2 | C20 | 1.444902 |
| O2 | C19 | 1.334044 |
| O3 | C19 | 1.215150 |
| C4 | H23 | 1.092878 |
| C4 | H24 | 1.094477 |
| C4 | C6 | 1.523700 |
| C4 | C5 | 1.523178 |
| C5 | H25 | 1.095306 |
| C5 | H26 | 1.094244 |
| C5 | C7 | 1.536199 |
| C6 | C8 | 1.528333 |
| C6 | H27 | 1.095368 |
| C6 | H28 | 1.096618 |
| C7 | C11 | 1.523861 |
| C7 | C10 | 1.527372 |
| C8 | C12 | 1.524746 |
| C8 | H29 | 1.095898 |
| C8 | C9 | 1.539402 |
| C9 | H30 | 1.091909 |
| C9 | H31 | 1.095775 |
| C9 | C13 | 1.491417 |
| C10 | H32 | 1.090864 |
| C10 | H34 | 1.091364 |
| C10 | H33 | 1.091861 |
| C11 | H37 | 1.090881 |
| C11 | H35 | 1.090309 |
| C11 | H36 | 1.091740 |
| C12 | H39 | 1.091651 |
| C12 | H40 | 1.091321 |
| C12 | H38 | 1.092015 |
| C13 | H41 | 1.086793 |
| C13 | C15 | 1.336794 |
| C14 | H43 | 1.094891 |
| C14 | H44 | 1.090435 |
| C14 | H42 | 1.094425 |
| C15 | C16 | 1.469392 |
| C15 | H45 | 1.087668 |
| C16 | C17 | 1.496138 |
| C16 | C18 | 1.349092 |
| C17 | H46 | 1.092245 |
| C17 | H48 | 1.082656 |
| C17 | H47 | 1.092851 |
| C18 | H49 | 1.083162 |
| C18 | C19 | 1.463944 |
| C20 | C21 | 1.515809 |
| C20 | C22 | 1.513436 |
| C20 | H50 | 1.092226 |
| C21 | H51 | 1.089471 |
| C21 | H53 | 1.090351 |
| C21 | H52 | 1.091137 |
| C22 | H56 | 1.089789 |
| C22 | H55 | 1.091103 |
| C22 | H54 | 1.090334 |
Solvation input
| CPCM Dielectric | -0.02874179Eh |
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 | -970.27191333 | Eh |
| Nuclear Repulsion | 1849.72786242 | Eh |
| Electronic Energy | -2819.99977575 | Eh |
| One Electron Energy | -4991.90779052 | Eh |
| Two Electron Energy | 2171.90801477 | Eh |
| Potential Energy | -1935.87392189 | Eh |
| Kinetic Energy | 965.60200856 | Eh |
| Virial Ratio | 2.00483626 | |
| Dispersion correction | -0.026461536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.91627 | 16.08414 | -0.83213 |
| y | 3.92947 | -4.68067 | -0.75119 |
| z | 7.87666 | -6.83410 | 1.04256 |
| μ [Debye] | 3.89124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27191333 | Eh |
| Final Single Point Energy | -970.29837486 | |
| CPCM Dielectric | -0.02874179 | Eh |
| Nuclear Repulsion | 1849.72786242 | Eh |
| Dispersion correction | -0.026461536 | Eh |
Report data
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