GENERAL INFO
| Title: | Methoprene_CONF689_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349736 |
| 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 | 1.419909 |
| O1 | C14 | 1.397289 |
| O2 | C20 | 1.434644 |
| O2 | C19 | 1.337995 |
| O3 | C19 | 1.205945 |
| C4 | C6 | 1.523829 |
| C4 | H23 | 1.093651 |
| C4 | H24 | 1.092376 |
| C4 | C5 | 1.523886 |
| C5 | H25 | 1.096109 |
| C5 | H26 | 1.094865 |
| C5 | C7 | 1.537039 |
| C6 | H27 | 1.096781 |
| C6 | H28 | 1.095903 |
| C6 | C8 | 1.530162 |
| C7 | C11 | 1.525153 |
| C7 | C10 | 1.530829 |
| C8 | C12 | 1.524703 |
| C8 | H29 | 1.096642 |
| C8 | C9 | 1.538367 |
| C9 | C13 | 1.492532 |
| C9 | H31 | 1.093519 |
| C9 | H30 | 1.096461 |
| C10 | H34 | 1.091008 |
| C10 | H32 | 1.091279 |
| C10 | H33 | 1.090662 |
| C11 | H35 | 1.090553 |
| C11 | H36 | 1.090594 |
| C11 | H37 | 1.089768 |
| C12 | H38 | 1.090250 |
| C12 | H39 | 1.089568 |
| C12 | H40 | 1.093094 |
| C13 | C15 | 1.335495 |
| C13 | H41 | 1.085082 |
| C14 | H44 | 1.095803 |
| C14 | H43 | 1.096559 |
| C14 | H42 | 1.089636 |
| C15 | H45 | 1.086715 |
| C15 | C16 | 1.461320 |
| C16 | C17 | 1.496890 |
| C16 | C18 | 1.347342 |
| C17 | H47 | 1.082526 |
| C17 | H46 | 1.091771 |
| C17 | H48 | 1.091619 |
| C18 | H49 | 1.083753 |
| C18 | C19 | 1.471963 |
| C20 | C21 | 1.516003 |
| C20 | C22 | 1.518481 |
| C20 | H50 | 1.093063 |
| C21 | H52 | 1.089788 |
| C21 | H51 | 1.089932 |
| C21 | H53 | 1.090738 |
| C22 | H56 | 1.090954 |
| C22 | H54 | 1.090588 |
| C22 | H55 | 1.088791 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26908143 | Eh |
| Nuclear Repulsion | 1724.14607876 | Eh |
| Electronic Energy | -2694.41516020 | Eh |
| One Electron Energy | -4740.16632848 | Eh |
| Two Electron Energy | 2045.75116828 | Eh |
| Potential Energy | -1935.91793536 | Eh |
| Kinetic Energy | 965.64885392 | Eh |
| Virial Ratio | 2.00478458 | |
| Dispersion correction | -0.023309694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.94147 | 23.41448 | -0.52700 |
| y | 11.30433 | -10.98071 | 0.32362 |
| z | 3.58068 | -2.83907 | 0.74161 |
| μ [Debye] | 2.45443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26908143 | Eh |
| Final Single Point Energy | -970.29239113 | |
| Nuclear Repulsion | 1724.14607876 | Eh |
| Dispersion correction | -0.023309694 | Eh |
Report data
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