GENERAL INFO
| Title: | Methoprene_CONF514_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349426 |
| 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 | 1.429840 |
| O1 | C14 | 1.408405 |
| O2 | C20 | 1.444534 |
| O2 | C19 | 1.333523 |
| O3 | C19 | 1.215100 |
| C4 | H23 | 1.093166 |
| C4 | C6 | 1.526793 |
| C4 | C5 | 1.524991 |
| C4 | H24 | 1.093632 |
| C5 | H25 | 1.095695 |
| C5 | C7 | 1.536005 |
| C5 | H26 | 1.093794 |
| C6 | H27 | 1.095424 |
| C6 | H28 | 1.095512 |
| C6 | C8 | 1.528934 |
| C7 | C11 | 1.523851 |
| C7 | C10 | 1.527725 |
| C8 | C9 | 1.538726 |
| C8 | C12 | 1.524649 |
| C8 | H29 | 1.094997 |
| C9 | H30 | 1.092798 |
| C9 | H31 | 1.095678 |
| C9 | C13 | 1.490726 |
| C10 | H34 | 1.091842 |
| C10 | H32 | 1.091233 |
| C10 | H33 | 1.090528 |
| C11 | H37 | 1.090212 |
| C11 | H36 | 1.090909 |
| C11 | H35 | 1.091733 |
| C12 | H39 | 1.091851 |
| C12 | H40 | 1.091613 |
| C12 | H38 | 1.091352 |
| C13 | H41 | 1.085708 |
| C13 | C15 | 1.337627 |
| C14 | H42 | 1.090304 |
| C14 | H44 | 1.094606 |
| C14 | H43 | 1.094434 |
| C15 | C16 | 1.460739 |
| C15 | H45 | 1.086779 |
| C16 | C18 | 1.351179 |
| C16 | C17 | 1.494741 |
| C17 | H48 | 1.082237 |
| C17 | H46 | 1.091484 |
| C17 | H47 | 1.091307 |
| C18 | H49 | 1.083816 |
| C18 | C19 | 1.464424 |
| C20 | H50 | 1.092472 |
| C20 | C22 | 1.513718 |
| C20 | C21 | 1.516151 |
| C21 | H52 | 1.089596 |
| C21 | H51 | 1.090266 |
| C21 | H53 | 1.091049 |
| C22 | H55 | 1.089701 |
| C22 | H56 | 1.090313 |
| C22 | H54 | 1.091055 |
Solvation input
| CPCM Dielectric | -0.02933243Eh |
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 | -970.27409537 | Eh |
| Nuclear Repulsion | 1814.67942641 | Eh |
| Electronic Energy | -2784.95352178 | Eh |
| One Electron Energy | -4921.83039710 | Eh |
| Two Electron Energy | 2136.87687532 | Eh |
| Potential Energy | -1935.88360345 | Eh |
| Kinetic Energy | 965.60950808 | Eh |
| Virial Ratio | 2.00483072 | |
| Dispersion correction | -0.025342957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.53694 | 17.94205 | -1.59490 |
| y | 8.05785 | -7.76543 | 0.29241 |
| z | -0.77319 | 0.06325 | -0.70994 |
| μ [Debye] | 4.49922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27409537 | Eh |
| Final Single Point Energy | -970.29943832 | |
| CPCM Dielectric | -0.02933243 | Eh |
| Nuclear Repulsion | 1814.67942641 | Eh |
| Dispersion correction | -0.025342957 | Eh |
Report data
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