GENERAL INFO
| Title: | Methoprene_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349797 |
| 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 | 1.398035 |
| O1 | C7 | 1.419809 |
| O2 | C20 | 1.434235 |
| O2 | C19 | 1.339881 |
| O3 | C19 | 1.206229 |
| C4 | H23 | 1.086984 |
| C4 | H24 | 1.095071 |
| C4 | C5 | 1.525268 |
| C4 | C6 | 1.525742 |
| C5 | H26 | 1.094673 |
| C5 | H25 | 1.095207 |
| C5 | C7 | 1.534403 |
| C6 | H28 | 1.096636 |
| C6 | H27 | 1.096017 |
| C6 | C8 | 1.533755 |
| C7 | C11 | 1.529914 |
| C7 | C10 | 1.530058 |
| C8 | H29 | 1.097654 |
| C8 | C9 | 1.540794 |
| C8 | C12 | 1.526660 |
| C9 | H30 | 1.096424 |
| C9 | C13 | 1.491289 |
| C9 | H31 | 1.094553 |
| C10 | H34 | 1.090683 |
| C10 | H33 | 1.091290 |
| C10 | H32 | 1.090686 |
| C11 | H36 | 1.091135 |
| C11 | H37 | 1.090633 |
| C11 | H35 | 1.090734 |
| C12 | H38 | 1.090607 |
| C12 | H39 | 1.092459 |
| C12 | H40 | 1.091079 |
| C13 | H41 | 1.086397 |
| C13 | C15 | 1.334815 |
| C14 | H44 | 1.096957 |
| C14 | H42 | 1.095815 |
| C14 | H43 | 1.090052 |
| C15 | C16 | 1.459590 |
| C15 | H45 | 1.086169 |
| C16 | C18 | 1.347336 |
| C16 | C17 | 1.496922 |
| C17 | H48 | 1.082684 |
| C17 | H47 | 1.092601 |
| C17 | H46 | 1.090851 |
| C18 | C19 | 1.469287 |
| C18 | H49 | 1.083506 |
| C20 | C22 | 1.518306 |
| C20 | H50 | 1.093315 |
| C20 | C21 | 1.515997 |
| C21 | H53 | 1.089933 |
| C21 | H52 | 1.090765 |
| C21 | H51 | 1.090258 |
| C22 | H56 | 1.090649 |
| C22 | H55 | 1.090973 |
| C22 | H54 | 1.088529 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26607705 | Eh |
| Nuclear Repulsion | 1927.93645582 | Eh |
| Electronic Energy | -2898.20253287 | Eh |
| One Electron Energy | -5148.17351368 | Eh |
| Two Electron Energy | 2249.97098082 | Eh |
| Potential Energy | -1935.91403614 | Eh |
| Kinetic Energy | 965.64795909 | Eh |
| Virial Ratio | 2.00478240 | |
| Dispersion correction | -0.028082177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.12666 | 13.63209 | -0.49457 |
| y | 8.16821 | -7.86673 | 0.30148 |
| z | 2.20766 | -2.00582 | 0.20185 |
| μ [Debye] | 1.55908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26607705 | Eh |
| Final Single Point Energy | -970.29415923 | |
| Nuclear Repulsion | 1927.93645582 | Eh |
| Dispersion correction | -0.028082177 | Eh |
Report data
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