GENERAL INFO
| Title: | Methoprene_CONF192_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349525 |
| 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 | 1.429776 |
| O1 | C14 | 1.408510 |
| O2 | C20 | 1.444478 |
| O2 | C19 | 1.333700 |
| O3 | C19 | 1.214806 |
| C4 | H24 | 1.092887 |
| C4 | H23 | 1.094347 |
| C4 | C5 | 1.524578 |
| C4 | C6 | 1.524202 |
| C5 | H25 | 1.095356 |
| C5 | H26 | 1.094332 |
| C5 | C7 | 1.535120 |
| C6 | H27 | 1.096790 |
| C6 | C8 | 1.528593 |
| C6 | H28 | 1.095282 |
| C7 | C11 | 1.524144 |
| C7 | C10 | 1.527856 |
| C8 | H29 | 1.097404 |
| C8 | C12 | 1.523543 |
| C8 | C9 | 1.535348 |
| C9 | C13 | 1.490310 |
| C9 | H31 | 1.094369 |
| C9 | H30 | 1.096259 |
| C10 | H33 | 1.090551 |
| C10 | H32 | 1.091208 |
| C10 | H34 | 1.091834 |
| C11 | H35 | 1.091767 |
| C11 | H37 | 1.090086 |
| C11 | H36 | 1.090941 |
| C12 | H39 | 1.092785 |
| C12 | H38 | 1.090337 |
| C12 | H40 | 1.091518 |
| C13 | C15 | 1.337221 |
| C13 | H41 | 1.086735 |
| C14 | H44 | 1.094457 |
| C14 | H43 | 1.090283 |
| C14 | H42 | 1.094520 |
| C15 | C16 | 1.460848 |
| C15 | H45 | 1.086543 |
| C16 | C17 | 1.495176 |
| C16 | C18 | 1.351248 |
| C17 | H47 | 1.082156 |
| C17 | H46 | 1.091308 |
| C17 | H48 | 1.091411 |
| C18 | H49 | 1.083794 |
| C18 | C19 | 1.464470 |
| C20 | C21 | 1.516010 |
| C20 | H50 | 1.092076 |
| C20 | C22 | 1.513289 |
| C21 | H51 | 1.089754 |
| C21 | H52 | 1.091163 |
| C21 | H53 | 1.090266 |
| C22 | H55 | 1.090273 |
| C22 | H54 | 1.089753 |
| C22 | H56 | 1.091099 |
Solvation input
| CPCM Dielectric | -0.02857627Eh |
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 | -970.27570182 | Eh |
| Nuclear Repulsion | 1772.92995168 | Eh |
| Electronic Energy | -2743.20565350 | Eh |
| One Electron Energy | -4838.33234614 | Eh |
| Two Electron Energy | 2095.12669264 | Eh |
| Potential Energy | -1935.89097584 | Eh |
| Kinetic Energy | 965.61527402 | Eh |
| Virial Ratio | 2.00482638 | |
| Dispersion correction | -0.023698846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.04101 | 18.76633 | -0.27467 |
| y | 9.41317 | -9.77718 | -0.36402 |
| z | 5.88900 | -4.72860 | 1.16040 |
| μ [Debye] | 3.16908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27570182 | Eh |
| Final Single Point Energy | -970.29940067 | |
| CPCM Dielectric | -0.02857627 | Eh |
| Nuclear Repulsion | 1772.92995168 | Eh |
| Dispersion correction | -0.023698846 | Eh |
Report data
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