GENERAL INFO
| Title: | Methoprene_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349554 |
| 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 | 1.408625 |
| O1 | C7 | 1.431238 |
| O2 | C19 | 1.334076 |
| O2 | C20 | 1.444473 |
| O3 | C19 | 1.215531 |
| C4 | H23 | 1.091644 |
| C4 | C5 | 1.523518 |
| C4 | H24 | 1.093978 |
| C4 | C6 | 1.526218 |
| C5 | H25 | 1.095540 |
| C5 | H26 | 1.094560 |
| C5 | C7 | 1.535228 |
| C6 | H27 | 1.095079 |
| C6 | H28 | 1.096360 |
| C6 | C8 | 1.534903 |
| C7 | C11 | 1.524320 |
| C7 | C10 | 1.527935 |
| C8 | H29 | 1.096689 |
| C8 | C9 | 1.538849 |
| C8 | C12 | 1.524320 |
| C9 | H30 | 1.095973 |
| C9 | C13 | 1.487920 |
| C9 | H31 | 1.094254 |
| C10 | H34 | 1.091770 |
| C10 | H32 | 1.091242 |
| C10 | H33 | 1.090620 |
| C11 | H35 | 1.091763 |
| C11 | H36 | 1.090775 |
| C11 | H37 | 1.090263 |
| C12 | H38 | 1.090977 |
| C12 | H39 | 1.092617 |
| C12 | H40 | 1.091586 |
| C13 | H41 | 1.086032 |
| C13 | C15 | 1.337934 |
| C14 | H43 | 1.094593 |
| C14 | H42 | 1.094455 |
| C14 | H44 | 1.090426 |
| C15 | C16 | 1.459451 |
| C15 | H45 | 1.086381 |
| C16 | C18 | 1.351853 |
| C16 | C17 | 1.495101 |
| C17 | H46 | 1.090550 |
| C17 | H48 | 1.081893 |
| C17 | H47 | 1.092710 |
| C18 | H49 | 1.083835 |
| C18 | C19 | 1.463296 |
| C20 | C21 | 1.516615 |
| C20 | H50 | 1.092236 |
| C20 | C22 | 1.512960 |
| C21 | H53 | 1.090314 |
| C21 | H52 | 1.091049 |
| C21 | H51 | 1.089482 |
| C22 | H54 | 1.089687 |
| C22 | H56 | 1.091080 |
| C22 | H55 | 1.090224 |
Solvation input
| CPCM Dielectric | -0.02794840Eh |
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 | -970.27449264 | Eh |
| Nuclear Repulsion | 1914.03587683 | Eh |
| Electronic Energy | -2884.31036947 | Eh |
| One Electron Energy | -5121.02460667 | Eh |
| Two Electron Energy | 2236.71423720 | Eh |
| Potential Energy | -1935.88828743 | Eh |
| Kinetic Energy | 965.61379478 | Eh |
| Virial Ratio | 2.00482667 | |
| Dispersion correction | -0.028361536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.11710 | 15.05800 | -1.05910 |
| y | 6.57418 | -7.06602 | -0.49184 |
| z | 7.04934 | -5.64012 | 1.40921 |
| μ [Debye] | 4.65189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27449264 | Eh |
| Final Single Point Energy | -970.30285418 | |
| CPCM Dielectric | -0.0279484 | Eh |
| Nuclear Repulsion | 1914.03587683 | Eh |
| Dispersion correction | -0.028361536 | Eh |
Report data
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