GENERAL INFO
| Title: | Methoprene_CONF204_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349518 |
| 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 | 1.430002 |
| O1 | C14 | 1.408828 |
| O2 | C20 | 1.444452 |
| O2 | C19 | 1.333817 |
| O3 | C19 | 1.215129 |
| C4 | H23 | 1.094249 |
| C4 | H24 | 1.093266 |
| C4 | C6 | 1.524172 |
| C4 | C5 | 1.524974 |
| C5 | H25 | 1.095391 |
| C5 | H26 | 1.094190 |
| C5 | C7 | 1.535428 |
| C6 | H28 | 1.094489 |
| C6 | H27 | 1.096618 |
| C6 | C8 | 1.529311 |
| C7 | C11 | 1.523782 |
| C7 | C10 | 1.527799 |
| C8 | H29 | 1.097267 |
| C8 | C9 | 1.539660 |
| C8 | C12 | 1.523219 |
| C9 | H30 | 1.095045 |
| C9 | H31 | 1.094180 |
| C9 | C13 | 1.489482 |
| C10 | H34 | 1.091400 |
| C10 | H33 | 1.091951 |
| C10 | H32 | 1.090694 |
| C11 | H37 | 1.091675 |
| C11 | H35 | 1.090910 |
| C11 | H36 | 1.090178 |
| C12 | H39 | 1.092698 |
| C12 | H38 | 1.090774 |
| C12 | H40 | 1.091355 |
| C13 | H41 | 1.086354 |
| C13 | C15 | 1.337210 |
| C14 | H43 | 1.090286 |
| C14 | H44 | 1.094442 |
| C14 | H42 | 1.094509 |
| C15 | H45 | 1.086521 |
| C15 | C16 | 1.460755 |
| C16 | C17 | 1.495120 |
| C16 | C18 | 1.351223 |
| C17 | H48 | 1.082191 |
| C17 | H46 | 1.091070 |
| C17 | H47 | 1.091495 |
| C18 | C19 | 1.464357 |
| C18 | H49 | 1.083871 |
| C20 | C22 | 1.513511 |
| C20 | C21 | 1.516445 |
| C20 | H50 | 1.092304 |
| C21 | H53 | 1.090288 |
| C21 | H52 | 1.091115 |
| C21 | H51 | 1.089672 |
| C22 | H54 | 1.091132 |
| C22 | H55 | 1.089769 |
| C22 | H56 | 1.090287 |
Solvation input
| CPCM Dielectric | -0.02829303Eh |
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 | -970.27492001 | Eh |
| Nuclear Repulsion | 1802.62317880 | Eh |
| Electronic Energy | -2772.89809882 | Eh |
| One Electron Energy | -4897.71834651 | Eh |
| Two Electron Energy | 2124.82024770 | Eh |
| Potential Energy | -1935.88708224 | Eh |
| Kinetic Energy | 965.61216223 | Eh |
| Virial Ratio | 2.00482881 | |
| Dispersion correction | -0.024033329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.80749 | 17.36575 | -0.44174 |
| y | 10.41607 | -10.67904 | -0.26297 |
| z | 6.51475 | -5.18917 | 1.32559 |
| μ [Debye] | 3.61388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27492001 | Eh |
| Final Single Point Energy | -970.29895334 | |
| CPCM Dielectric | -0.02829303 | Eh |
| Nuclear Repulsion | 1802.6231788 | Eh |
| Dispersion correction | -0.024033329 | Eh |
Report data
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