GENERAL INFO
| Title: | Methoprene_CONF337_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349804 |
| 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 | 1.421117 |
| O1 | C14 | 1.399221 |
| O2 | C20 | 1.434391 |
| O2 | C19 | 1.338286 |
| O3 | C19 | 1.205684 |
| C4 | C5 | 1.523834 |
| C4 | C6 | 1.522738 |
| C4 | H24 | 1.094547 |
| C4 | H23 | 1.091091 |
| C5 | H26 | 1.094672 |
| C5 | H25 | 1.095794 |
| C5 | C7 | 1.536953 |
| C6 | H27 | 1.095538 |
| C6 | H28 | 1.096244 |
| C6 | C8 | 1.528958 |
| C7 | C11 | 1.525212 |
| C7 | C10 | 1.530565 |
| C8 | H29 | 1.096403 |
| C8 | C9 | 1.542042 |
| C8 | C12 | 1.525831 |
| C9 | H30 | 1.092162 |
| C9 | H31 | 1.095132 |
| C9 | C13 | 1.493010 |
| C10 | H32 | 1.091018 |
| C10 | H33 | 1.090542 |
| C10 | H34 | 1.090999 |
| C11 | H36 | 1.090536 |
| C11 | H37 | 1.090735 |
| C11 | H35 | 1.089894 |
| C12 | H39 | 1.091777 |
| C12 | H38 | 1.090867 |
| C12 | H40 | 1.091167 |
| C13 | H41 | 1.086720 |
| C13 | C15 | 1.333959 |
| C14 | H44 | 1.095826 |
| C14 | H42 | 1.090377 |
| C14 | H43 | 1.096560 |
| C15 | H45 | 1.088018 |
| C15 | C16 | 1.468845 |
| C16 | C18 | 1.344718 |
| C16 | C17 | 1.497199 |
| C17 | H46 | 1.082546 |
| C17 | H48 | 1.092841 |
| C17 | H47 | 1.091825 |
| C18 | H49 | 1.083171 |
| C18 | C19 | 1.471645 |
| C20 | C21 | 1.516047 |
| C20 | H50 | 1.093235 |
| C20 | C22 | 1.519056 |
| C21 | H51 | 1.090074 |
| C21 | H52 | 1.089848 |
| C21 | H53 | 1.090935 |
| C22 | H56 | 1.090793 |
| C22 | H54 | 1.090546 |
| C22 | H55 | 1.088370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26542178 | Eh |
| Nuclear Repulsion | 1892.84526947 | Eh |
| Electronic Energy | -2863.11069125 | Eh |
| One Electron Energy | -5077.69404685 | Eh |
| Two Electron Energy | 2214.58335560 | Eh |
| Potential Energy | -1935.91165042 | Eh |
| Kinetic Energy | 965.64622863 | Eh |
| Virial Ratio | 2.00478353 | |
| Dispersion correction | -0.027290487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.37920 | 12.89895 | -0.48025 |
| y | 3.86920 | -4.07004 | -0.20083 |
| z | 9.05239 | -8.16175 | 0.89064 |
| μ [Debye] | 2.62213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26542178 | Eh |
| Final Single Point Energy | -970.29271227 | |
| Nuclear Repulsion | 1892.84526947 | Eh |
| Dispersion correction | -0.027290487 | Eh |
Report data
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