GENERAL INFO
| Title: | Methoprene_CONF220_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349510 |
| 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 | 1.407679 |
| O1 | C7 | 1.429178 |
| O2 | C19 | 1.334096 |
| O2 | C20 | 1.444365 |
| O3 | C19 | 1.215042 |
| C4 | H23 | 1.094541 |
| C4 | C6 | 1.524304 |
| C4 | C5 | 1.524810 |
| C4 | H24 | 1.091854 |
| C5 | H25 | 1.093943 |
| C5 | C7 | 1.532861 |
| C5 | H26 | 1.096243 |
| C6 | C8 | 1.529277 |
| C6 | H27 | 1.096371 |
| C6 | H28 | 1.095428 |
| C7 | C10 | 1.527897 |
| C7 | C11 | 1.528240 |
| C8 | C12 | 1.524578 |
| C8 | H29 | 1.097258 |
| C8 | C9 | 1.537504 |
| C9 | H31 | 1.095671 |
| C9 | H30 | 1.094258 |
| C9 | C13 | 1.489694 |
| C10 | H32 | 1.091029 |
| C10 | H34 | 1.090762 |
| C10 | H33 | 1.090770 |
| C11 | H37 | 1.091633 |
| C11 | H36 | 1.091025 |
| C11 | H35 | 1.090615 |
| C12 | H40 | 1.091069 |
| C12 | H39 | 1.093264 |
| C12 | H38 | 1.090083 |
| C13 | C15 | 1.337335 |
| C13 | H41 | 1.086504 |
| C14 | H44 | 1.090299 |
| C14 | H42 | 1.094168 |
| C14 | H43 | 1.094415 |
| C15 | C16 | 1.460789 |
| C15 | H45 | 1.086483 |
| C16 | C18 | 1.351463 |
| C16 | C17 | 1.495867 |
| C17 | H47 | 1.082349 |
| C17 | H48 | 1.091503 |
| C17 | H46 | 1.091276 |
| C18 | H49 | 1.084097 |
| C18 | C19 | 1.464737 |
| C20 | C21 | 1.516241 |
| C20 | H50 | 1.092036 |
| C20 | C22 | 1.513131 |
| C21 | H52 | 1.091175 |
| C21 | H53 | 1.090275 |
| C21 | H51 | 1.089653 |
| C22 | H56 | 1.091029 |
| C22 | H55 | 1.090387 |
| C22 | H54 | 1.089543 |
Solvation input
| CPCM Dielectric | -0.02799120Eh |
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 | -970.27528474 | Eh |
| Nuclear Repulsion | 1713.32910386 | Eh |
| Electronic Energy | -2683.60438860 | Eh |
| One Electron Energy | -4719.49330615 | Eh |
| Two Electron Energy | 2035.88891755 | Eh |
| Potential Energy | -1935.88407675 | Eh |
| Kinetic Energy | 965.60879201 | Eh |
| Virial Ratio | 2.00483269 | |
| Dispersion correction | -0.023115820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.54369 | 24.05481 | -1.48888 |
| y | 12.85496 | -12.36384 | 0.49112 |
| z | 0.11631 | -0.47367 | -0.35736 |
| μ [Debye] | 4.08722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27528474 | Eh |
| Final Single Point Energy | -970.29840056 | |
| CPCM Dielectric | -0.0279912 | Eh |
| Nuclear Repulsion | 1713.32910386 | Eh |
| Dispersion correction | -0.023115820 | Eh |
Report data
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