GENERAL INFO
| Title: | Methoprene_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349842 |
| 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 | 1.400103 |
| O1 | C7 | 1.418984 |
| O2 | C19 | 1.337821 |
| O2 | C20 | 1.434696 |
| O3 | C19 | 1.207865 |
| C4 | H23 | 1.088974 |
| C4 | C5 | 1.523986 |
| C4 | H24 | 1.094630 |
| C4 | C6 | 1.525887 |
| C5 | H25 | 1.095073 |
| C5 | H26 | 1.094739 |
| C5 | C7 | 1.533815 |
| C6 | H28 | 1.096134 |
| C6 | H27 | 1.095201 |
| C6 | C8 | 1.535391 |
| C7 | C11 | 1.530479 |
| C7 | C10 | 1.530359 |
| C8 | H29 | 1.097364 |
| C8 | C9 | 1.540440 |
| C8 | C12 | 1.525335 |
| C9 | H30 | 1.096087 |
| C9 | C13 | 1.490192 |
| C9 | H31 | 1.094685 |
| C10 | H32 | 1.091168 |
| C10 | H34 | 1.091015 |
| C10 | H33 | 1.090638 |
| C11 | H37 | 1.091272 |
| C11 | H35 | 1.090389 |
| C11 | H36 | 1.091035 |
| C12 | H38 | 1.090601 |
| C12 | H39 | 1.092328 |
| C12 | H40 | 1.091331 |
| C13 | H41 | 1.086159 |
| C13 | C15 | 1.335559 |
| C14 | H44 | 1.095940 |
| C14 | H42 | 1.096369 |
| C14 | H43 | 1.089570 |
| C15 | H45 | 1.086367 |
| C15 | C16 | 1.460725 |
| C16 | C17 | 1.496225 |
| C16 | C18 | 1.347919 |
| C17 | H47 | 1.082506 |
| C17 | H48 | 1.091087 |
| C17 | H46 | 1.091946 |
| C18 | C19 | 1.469005 |
| C18 | H49 | 1.083697 |
| C20 | C21 | 1.516293 |
| C20 | H50 | 1.093258 |
| C20 | C22 | 1.518463 |
| C21 | H53 | 1.090049 |
| C21 | H51 | 1.089857 |
| C21 | H52 | 1.090798 |
| C22 | H54 | 1.088615 |
| C22 | H55 | 1.091008 |
| C22 | H56 | 1.090643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26775809 | Eh |
| Nuclear Repulsion | 1915.80821851 | Eh |
| Electronic Energy | -2886.07597660 | Eh |
| One Electron Energy | -5124.16123450 | Eh |
| Two Electron Energy | 2238.08525790 | Eh |
| Potential Energy | -1935.90932466 | Eh |
| Kinetic Energy | 965.64156657 | Eh |
| Virial Ratio | 2.00479080 | |
| Dispersion correction | -0.027744220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.85878 | 14.34641 | -0.51237 |
| y | 6.55476 | -6.42373 | 0.13104 |
| z | 2.06409 | -1.75821 | 0.30588 |
| μ [Debye] | 1.55290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26775809 | Eh |
| Final Single Point Energy | -970.29550231 | |
| Nuclear Repulsion | 1915.80821851 | Eh |
| Dispersion correction | -0.027744220 | Eh |
Report data
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