GENERAL INFO
| Title: | Methoprene_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349795 |
| 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 | 1.397987 |
| O1 | C7 | 1.420601 |
| O2 | C20 | 1.434534 |
| O2 | C19 | 1.339838 |
| O3 | C19 | 1.206003 |
| C4 | H23 | 1.086764 |
| C4 | H24 | 1.095015 |
| C4 | C5 | 1.525817 |
| C4 | C6 | 1.525622 |
| C5 | H26 | 1.094579 |
| C5 | H25 | 1.095198 |
| C5 | C7 | 1.534335 |
| C6 | H28 | 1.096583 |
| C6 | H27 | 1.096018 |
| C6 | C8 | 1.533877 |
| C7 | C11 | 1.529991 |
| C7 | C10 | 1.529943 |
| C8 | H29 | 1.097684 |
| C8 | C9 | 1.541117 |
| C8 | C12 | 1.526629 |
| C9 | H30 | 1.096437 |
| C9 | C13 | 1.491341 |
| C9 | H31 | 1.094557 |
| C10 | H34 | 1.090790 |
| C10 | H33 | 1.091294 |
| C10 | H32 | 1.090762 |
| C11 | H37 | 1.091190 |
| C11 | H35 | 1.090835 |
| C11 | H36 | 1.090878 |
| C12 | H38 | 1.090617 |
| C12 | H39 | 1.092444 |
| C12 | H40 | 1.091080 |
| C13 | H41 | 1.086475 |
| C13 | C15 | 1.334951 |
| C14 | H44 | 1.097078 |
| C14 | H42 | 1.095934 |
| C14 | H43 | 1.089859 |
| C15 | C16 | 1.459554 |
| C15 | H45 | 1.086298 |
| C16 | C18 | 1.347536 |
| C16 | C17 | 1.497117 |
| C17 | H48 | 1.082598 |
| C17 | H47 | 1.092660 |
| C17 | H46 | 1.090942 |
| C18 | C19 | 1.469545 |
| C18 | H49 | 1.083670 |
| C20 | C22 | 1.518144 |
| C20 | H50 | 1.093253 |
| C20 | C21 | 1.516168 |
| C21 | H52 | 1.089927 |
| C21 | H51 | 1.090746 |
| C21 | H53 | 1.090323 |
| C22 | H54 | 1.090630 |
| C22 | H56 | 1.090991 |
| C22 | H55 | 1.088602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26587283 | Eh |
| Nuclear Repulsion | 1932.56321424 | Eh |
| Electronic Energy | -2902.82908707 | Eh |
| One Electron Energy | -5157.39651526 | Eh |
| Two Electron Energy | 2254.56742819 | Eh |
| Potential Energy | -1935.91103123 | Eh |
| Kinetic Energy | 965.64515840 | Eh |
| Virial Ratio | 2.00478511 | |
| Dispersion correction | -0.028438403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.90631 | 13.43456 | -0.47176 |
| y | 8.24514 | -7.93301 | 0.31214 |
| z | 2.10298 | -1.91004 | 0.19294 |
| μ [Debye] | 1.51915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26587283 | Eh |
| Final Single Point Energy | -970.29431123 | |
| Nuclear Repulsion | 1932.56321424 | Eh |
| Dispersion correction | -0.028438403 | Eh |
Report data
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