GENERAL INFO
| Title: | Methoprene_CONF665_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349741 |
| 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 | 1.419395 |
| O1 | C14 | 1.397812 |
| O2 | C20 | 1.434447 |
| O2 | C19 | 1.338032 |
| O3 | C19 | 1.205999 |
| C4 | C6 | 1.525219 |
| C4 | C5 | 1.524136 |
| C4 | H23 | 1.094965 |
| C4 | H24 | 1.090821 |
| C5 | H26 | 1.095271 |
| C5 | H25 | 1.094837 |
| C5 | C7 | 1.533404 |
| C6 | H28 | 1.095187 |
| C6 | H27 | 1.097027 |
| C6 | C8 | 1.528955 |
| C7 | C11 | 1.530422 |
| C7 | C10 | 1.530625 |
| C8 | C12 | 1.525072 |
| C8 | H29 | 1.096851 |
| C8 | C9 | 1.539194 |
| C9 | H30 | 1.093430 |
| C9 | C13 | 1.494522 |
| C9 | H31 | 1.095311 |
| C10 | H33 | 1.090808 |
| C10 | H34 | 1.091169 |
| C10 | H32 | 1.090313 |
| C11 | H35 | 1.090617 |
| C11 | H37 | 1.090946 |
| C11 | H36 | 1.091124 |
| C12 | H38 | 1.091281 |
| C12 | H39 | 1.089470 |
| C12 | H40 | 1.092620 |
| C13 | C15 | 1.335367 |
| C13 | H41 | 1.084866 |
| C14 | H44 | 1.096088 |
| C14 | H43 | 1.089931 |
| C14 | H42 | 1.096110 |
| C15 | C16 | 1.460565 |
| C15 | H45 | 1.086910 |
| C16 | C17 | 1.496689 |
| C16 | C18 | 1.347311 |
| C17 | H48 | 1.082494 |
| C17 | H46 | 1.091915 |
| C17 | H47 | 1.091383 |
| C18 | H49 | 1.083831 |
| C18 | C19 | 1.470967 |
| C20 | H50 | 1.093289 |
| C20 | C22 | 1.516126 |
| C20 | C21 | 1.518636 |
| C21 | H53 | 1.088595 |
| C21 | H52 | 1.090620 |
| C21 | H51 | 1.090995 |
| C22 | H55 | 1.089926 |
| C22 | H54 | 1.090004 |
| C22 | H56 | 1.090705 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26856415 | Eh |
| Nuclear Repulsion | 1749.90296504 | Eh |
| Electronic Energy | -2720.17152919 | Eh |
| One Electron Energy | -4791.89260561 | Eh |
| Two Electron Energy | 2071.72107642 | Eh |
| Potential Energy | -1935.91695238 | Eh |
| Kinetic Energy | 965.64838822 | Eh |
| Virial Ratio | 2.00478453 | |
| Dispersion correction | -0.023246216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09934 | 19.66937 | -0.42997 |
| y | 11.11236 | -10.77338 | 0.33898 |
| z | -4.84861 | 4.26478 | -0.58384 |
| μ [Debye] | 2.03446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26856415 | Eh |
| Final Single Point Energy | -970.29181037 | |
| Nuclear Repulsion | 1749.90296504 | Eh |
| Dispersion correction | -0.023246216 | Eh |
Report data
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