GENERAL INFO
| Title: | Methoprene_CONF325_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349807 |
| 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 | 1.421326 |
| O1 | C14 | 1.399313 |
| O2 | C19 | 1.338452 |
| O2 | C20 | 1.434378 |
| O3 | C19 | 1.205721 |
| C4 | C5 | 1.523914 |
| C4 | C6 | 1.522817 |
| C4 | H24 | 1.094544 |
| C4 | H23 | 1.091261 |
| C5 | H26 | 1.094656 |
| C5 | H25 | 1.095752 |
| C5 | C7 | 1.536882 |
| C6 | H27 | 1.095432 |
| C6 | H28 | 1.096282 |
| C6 | C8 | 1.528934 |
| C7 | C11 | 1.525162 |
| C7 | C10 | 1.530511 |
| C8 | C9 | 1.542364 |
| C8 | H29 | 1.096345 |
| C8 | C12 | 1.525853 |
| C9 | H31 | 1.095115 |
| C9 | H30 | 1.092144 |
| C9 | C13 | 1.493215 |
| C10 | H32 | 1.091275 |
| C10 | H33 | 1.090663 |
| C10 | H34 | 1.091126 |
| C11 | H36 | 1.090581 |
| C11 | H37 | 1.090721 |
| C11 | H35 | 1.090010 |
| C12 | H39 | 1.091858 |
| C12 | H38 | 1.090878 |
| C12 | H40 | 1.091151 |
| C13 | H41 | 1.086594 |
| C13 | C15 | 1.333739 |
| C14 | H44 | 1.095907 |
| C14 | H42 | 1.090538 |
| C14 | H43 | 1.096407 |
| C15 | H45 | 1.087968 |
| C15 | C16 | 1.468627 |
| C16 | C18 | 1.344724 |
| C16 | C17 | 1.497345 |
| C17 | H46 | 1.082756 |
| C17 | H48 | 1.093068 |
| C17 | H47 | 1.092033 |
| C18 | C19 | 1.471726 |
| C18 | H49 | 1.083222 |
| C20 | C21 | 1.516076 |
| C20 | H50 | 1.093233 |
| C20 | C22 | 1.518746 |
| C21 | H52 | 1.089953 |
| C21 | H53 | 1.089855 |
| C21 | H51 | 1.090839 |
| C22 | H56 | 1.091054 |
| C22 | H54 | 1.090534 |
| C22 | H55 | 1.088726 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26531023 | Eh |
| Nuclear Repulsion | 1900.74135271 | Eh |
| Electronic Energy | -2871.00666294 | Eh |
| One Electron Energy | -5093.49943719 | Eh |
| Two Electron Energy | 2222.49277425 | Eh |
| Potential Energy | -1935.90902196 | Eh |
| Kinetic Energy | 965.64371173 | Eh |
| Virial Ratio | 2.00478603 | |
| Dispersion correction | -0.027550325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.99474 | 12.52543 | -0.46930 |
| y | 4.03393 | -4.21502 | -0.18109 |
| z | 9.22268 | -8.32627 | 0.89641 |
| μ [Debye] | 2.61273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26531023 | Eh |
| Final Single Point Energy | -970.29286055 | |
| Nuclear Repulsion | 1900.74135271 | Eh |
| Dispersion correction | -0.027550325 | Eh |
Report data
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