GENERAL INFO
| Title: | Methoprene_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349544 |
| 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 | 1.408592 |
| O1 | C7 | 1.431879 |
| O2 | C19 | 1.323941 |
| O2 | C20 | 1.447166 |
| O3 | C19 | 1.217309 |
| C4 | H23 | 1.091005 |
| C4 | H24 | 1.094050 |
| C4 | C5 | 1.523605 |
| C4 | C6 | 1.526449 |
| C5 | C7 | 1.536073 |
| C5 | H25 | 1.095407 |
| C5 | H26 | 1.094515 |
| C6 | H28 | 1.096516 |
| C6 | H27 | 1.095172 |
| C6 | C8 | 1.534366 |
| C7 | C10 | 1.527379 |
| C7 | C11 | 1.524011 |
| C8 | H29 | 1.096667 |
| C8 | C9 | 1.538622 |
| C8 | C12 | 1.524990 |
| C9 | H30 | 1.095863 |
| C9 | C13 | 1.488065 |
| C9 | H31 | 1.094220 |
| C10 | H32 | 1.091805 |
| C10 | H33 | 1.091141 |
| C10 | H34 | 1.090350 |
| C11 | H35 | 1.090793 |
| C11 | H37 | 1.091709 |
| C11 | H36 | 1.090300 |
| C12 | H38 | 1.090984 |
| C12 | H39 | 1.092645 |
| C12 | H40 | 1.091572 |
| C13 | H41 | 1.086075 |
| C13 | C15 | 1.337533 |
| C14 | H43 | 1.089460 |
| C14 | H42 | 1.094377 |
| C14 | H44 | 1.094674 |
| C15 | H45 | 1.086525 |
| C15 | C16 | 1.460703 |
| C16 | C17 | 1.496741 |
| C16 | C18 | 1.351362 |
| C17 | H48 | 1.083623 |
| C17 | H46 | 1.089170 |
| C17 | H47 | 1.092897 |
| C18 | C19 | 1.463865 |
| C18 | H49 | 1.084432 |
| C20 | C21 | 1.513170 |
| C20 | C22 | 1.515530 |
| C20 | H50 | 1.092128 |
| C21 | H51 | 1.090306 |
| C21 | H53 | 1.089703 |
| C21 | H52 | 1.091087 |
| C22 | H55 | 1.090339 |
| C22 | H56 | 1.089307 |
| C22 | H54 | 1.091352 |
Solvation input
| CPCM Dielectric | -0.02937794Eh |
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 | -970.27165168 | Eh |
| Nuclear Repulsion | 1948.24557351 | Eh |
| Electronic Energy | -2918.51722519 | Eh |
| One Electron Energy | -5189.02066188 | Eh |
| Two Electron Energy | 2270.50343669 | Eh |
| Potential Energy | -1935.89168175 | Eh |
| Kinetic Energy | 965.62003007 | Eh |
| Virial Ratio | 2.00481724 | |
| Dispersion correction | -0.029638372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24364 | 16.47643 | -1.76722 |
| y | 12.23446 | -11.40161 | 0.83285 |
| z | -1.61905 | 0.89687 | -0.72218 |
| μ [Debye] | 5.29417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27165168 | Eh |
| Final Single Point Energy | -970.30129005 | |
| CPCM Dielectric | -0.02937794 | Eh |
| Nuclear Repulsion | 1948.24557351 | Eh |
| Dispersion correction | -0.029638372 | Eh |
Report data
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