GENERAL INFO
| Title: | Methoprene_CONF181_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349850 |
| 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 | 1.398088 |
| O1 | C7 | 1.420097 |
| O2 | C20 | 1.435506 |
| O2 | C19 | 1.337875 |
| O3 | C19 | 1.205961 |
| C4 | H23 | 1.093923 |
| C4 | C5 | 1.524694 |
| C4 | H24 | 1.092586 |
| C4 | C6 | 1.524509 |
| C5 | H25 | 1.096048 |
| C5 | H26 | 1.095047 |
| C5 | C7 | 1.537046 |
| C6 | H27 | 1.097174 |
| C6 | C8 | 1.528867 |
| C6 | H28 | 1.094833 |
| C7 | C11 | 1.525594 |
| C7 | C10 | 1.530910 |
| C8 | C12 | 1.524939 |
| C8 | H29 | 1.098035 |
| C8 | C9 | 1.536833 |
| C9 | C13 | 1.491573 |
| C9 | H31 | 1.094790 |
| C9 | H30 | 1.096289 |
| C10 | H34 | 1.090796 |
| C10 | H33 | 1.091331 |
| C10 | H32 | 1.091318 |
| C11 | H36 | 1.089780 |
| C11 | H35 | 1.090692 |
| C11 | H37 | 1.090418 |
| C12 | H40 | 1.092597 |
| C12 | H39 | 1.089615 |
| C12 | H38 | 1.091135 |
| C13 | C15 | 1.335190 |
| C13 | H41 | 1.086846 |
| C14 | H43 | 1.096103 |
| C14 | H42 | 1.097486 |
| C14 | H44 | 1.090457 |
| C15 | H45 | 1.086599 |
| C15 | C16 | 1.461259 |
| C16 | C18 | 1.347506 |
| C16 | C17 | 1.497532 |
| C17 | H47 | 1.082383 |
| C17 | H46 | 1.091741 |
| C17 | H48 | 1.091839 |
| C18 | C19 | 1.471131 |
| C18 | H49 | 1.084154 |
| C20 | C21 | 1.518914 |
| C20 | H50 | 1.093093 |
| C20 | C22 | 1.515924 |
| C21 | H53 | 1.088888 |
| C21 | H52 | 1.090571 |
| C21 | H51 | 1.091264 |
| C22 | H55 | 1.089804 |
| C22 | H54 | 1.090032 |
| C22 | H56 | 1.090930 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27007594 | Eh |
| Nuclear Repulsion | 1774.72328427 | Eh |
| Electronic Energy | -2744.99336021 | Eh |
| One Electron Energy | -4841.37942122 | Eh |
| Two Electron Energy | 2096.38606102 | Eh |
| Potential Energy | -1935.90830630 | Eh |
| Kinetic Energy | 965.63823036 | Eh |
| Virial Ratio | 2.00479667 | |
| Dispersion correction | -0.023698522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.81931 | 18.67629 | -0.14302 |
| y | 9.50628 | -9.68079 | -0.17451 |
| z | 5.63447 | -4.94655 | 0.68791 |
| μ [Debye] | 1.84018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27007594 | Eh |
| Final Single Point Energy | -970.29377446 | |
| Nuclear Repulsion | 1774.72328427 | Eh |
| Dispersion correction | -0.023698522 | Eh |
Report data
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