GENERAL INFO
| Title: | Methoprene_CONF266_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349495 |
| 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 | 1.408484 |
| O1 | C7 | 1.429414 |
| O2 | C20 | 1.443767 |
| O2 | C19 | 1.333920 |
| O3 | C19 | 1.215032 |
| C4 | C6 | 1.525063 |
| C4 | H23 | 1.093896 |
| C4 | H24 | 1.092628 |
| C4 | C5 | 1.525102 |
| C5 | H26 | 1.093960 |
| C5 | C7 | 1.532559 |
| C5 | H25 | 1.096105 |
| C6 | C8 | 1.528468 |
| C6 | H28 | 1.095352 |
| C6 | H27 | 1.096456 |
| C7 | C11 | 1.527914 |
| C7 | C10 | 1.527792 |
| C8 | C9 | 1.536274 |
| C8 | H29 | 1.097214 |
| C8 | C12 | 1.523821 |
| C9 | C13 | 1.489515 |
| C9 | H30 | 1.094265 |
| C9 | H31 | 1.095978 |
| C10 | H34 | 1.091099 |
| C10 | H33 | 1.090562 |
| C10 | H32 | 1.091765 |
| C11 | H37 | 1.090791 |
| C11 | H35 | 1.091114 |
| C11 | H36 | 1.090804 |
| C12 | H40 | 1.090216 |
| C12 | H39 | 1.091149 |
| C12 | H38 | 1.093232 |
| C13 | H41 | 1.086712 |
| C13 | C15 | 1.337157 |
| C14 | H43 | 1.094693 |
| C14 | H44 | 1.094397 |
| C14 | H42 | 1.090612 |
| C15 | H45 | 1.086489 |
| C15 | C16 | 1.460870 |
| C16 | C18 | 1.351175 |
| C16 | C17 | 1.495195 |
| C17 | H46 | 1.091326 |
| C17 | H48 | 1.082509 |
| C17 | H47 | 1.091505 |
| C18 | H49 | 1.084138 |
| C18 | C19 | 1.464875 |
| C20 | H50 | 1.092013 |
| C20 | C22 | 1.516032 |
| C20 | C21 | 1.513067 |
| C21 | H51 | 1.091198 |
| C21 | H53 | 1.090375 |
| C21 | H52 | 1.089575 |
| C22 | H54 | 1.089901 |
| C22 | H56 | 1.090212 |
| C22 | H55 | 1.091250 |
Solvation input
| CPCM Dielectric | -0.02817020Eh |
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 | -970.27542311 | Eh |
| Nuclear Repulsion | 1710.45555586 | Eh |
| Electronic Energy | -2680.73097897 | Eh |
| One Electron Energy | -4713.69881299 | Eh |
| Two Electron Energy | 2032.96783401 | Eh |
| Potential Energy | -1935.88677337 | Eh |
| Kinetic Energy | 965.61135026 | Eh |
| Virial Ratio | 2.00483018 | |
| Dispersion correction | -0.023063681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.95512 | 23.03678 | -0.91834 |
| y | 17.17433 | -15.55244 | 1.62190 |
| z | 4.15279 | -4.27985 | -0.12706 |
| μ [Debye] | 4.74850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27542311 | Eh |
| Final Single Point Energy | -970.29848679 | |
| CPCM Dielectric | -0.0281702 | Eh |
| Nuclear Repulsion | 1710.45555586 | Eh |
| Dispersion correction | -0.023063681 | Eh |
Report data
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