GENERAL INFO
| Title: | Methoprene_CONF208_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349516 |
| 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 | 1.408693 |
| O1 | C7 | 1.430111 |
| O2 | C20 | 1.444855 |
| O2 | C19 | 1.333502 |
| O3 | C19 | 1.214941 |
| C4 | H23 | 1.094086 |
| C4 | H24 | 1.093230 |
| C4 | C6 | 1.524023 |
| C4 | C5 | 1.525021 |
| C5 | H26 | 1.094153 |
| C5 | H25 | 1.095517 |
| C5 | C7 | 1.535401 |
| C6 | H28 | 1.094474 |
| C6 | H27 | 1.096559 |
| C6 | C8 | 1.529357 |
| C7 | C11 | 1.523733 |
| C7 | C10 | 1.528201 |
| C8 | H29 | 1.097297 |
| C8 | C9 | 1.539868 |
| C8 | C12 | 1.523515 |
| C9 | H30 | 1.094871 |
| C9 | H31 | 1.094089 |
| C9 | C13 | 1.489555 |
| C10 | H34 | 1.091271 |
| C10 | H32 | 1.090675 |
| C10 | H33 | 1.091822 |
| C11 | H36 | 1.091684 |
| C11 | H37 | 1.090904 |
| C11 | H35 | 1.090153 |
| C12 | H38 | 1.090776 |
| C12 | H39 | 1.092648 |
| C12 | H40 | 1.091330 |
| C13 | C15 | 1.337346 |
| C13 | H41 | 1.086276 |
| C14 | H42 | 1.090385 |
| C14 | H43 | 1.094622 |
| C14 | H44 | 1.094390 |
| C15 | H45 | 1.086482 |
| C15 | C16 | 1.460790 |
| C16 | C17 | 1.495211 |
| C16 | C18 | 1.351346 |
| C17 | H47 | 1.091558 |
| C17 | H46 | 1.090990 |
| C17 | H48 | 1.082115 |
| C18 | H49 | 1.083922 |
| C18 | C19 | 1.464707 |
| C20 | C21 | 1.513130 |
| C20 | H50 | 1.092199 |
| C20 | C22 | 1.515836 |
| C21 | H53 | 1.091101 |
| C21 | H51 | 1.089647 |
| C21 | H52 | 1.090257 |
| C22 | H55 | 1.091133 |
| C22 | H54 | 1.089528 |
| C22 | H56 | 1.090298 |
Solvation input
| CPCM Dielectric | -0.02833182Eh |
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 | -970.27502452 | Eh |
| Nuclear Repulsion | 1800.70764947 | Eh |
| Electronic Energy | -2770.98267399 | Eh |
| One Electron Energy | -4893.88294492 | Eh |
| Two Electron Energy | 2122.90027093 | Eh |
| Potential Energy | -1935.88999750 | Eh |
| Kinetic Energy | 965.61497298 | Eh |
| Virial Ratio | 2.00482599 | |
| Dispersion correction | -0.024015103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.41720 | 16.96179 | -0.45541 |
| y | 8.47326 | -8.70531 | -0.23205 |
| z | 5.98782 | -4.65413 | 1.33369 |
| μ [Debye] | 3.63040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27502452 | Eh |
| Final Single Point Energy | -970.29903962 | |
| CPCM Dielectric | -0.02833182 | Eh |
| Nuclear Repulsion | 1800.70764947 | Eh |
| Dispersion correction | -0.024015103 | Eh |
Report data
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