GENERAL INFO
| Title: | Methoprene_CONF613_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349752 |
| 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 | 1.420381 |
| O1 | C14 | 1.397824 |
| O2 | C20 | 1.434060 |
| O2 | C19 | 1.337896 |
| O3 | C19 | 1.205843 |
| C4 | C6 | 1.524373 |
| C4 | H24 | 1.092166 |
| C4 | H23 | 1.094206 |
| C4 | C5 | 1.524358 |
| C5 | H25 | 1.094833 |
| C5 | C7 | 1.537618 |
| C5 | H26 | 1.096208 |
| C6 | C8 | 1.529743 |
| C6 | H28 | 1.095990 |
| C6 | H27 | 1.097067 |
| C7 | C10 | 1.525199 |
| C7 | C11 | 1.530393 |
| C8 | C12 | 1.524471 |
| C8 | H29 | 1.096582 |
| C8 | C9 | 1.538218 |
| C9 | H31 | 1.093545 |
| C9 | C13 | 1.492396 |
| C9 | H30 | 1.096294 |
| C10 | H34 | 1.090471 |
| C10 | H33 | 1.089688 |
| C10 | H32 | 1.090731 |
| C11 | H36 | 1.090566 |
| C11 | H37 | 1.091177 |
| C11 | H35 | 1.091363 |
| C12 | H40 | 1.090313 |
| C12 | H38 | 1.089497 |
| C12 | H39 | 1.093286 |
| C13 | C15 | 1.335202 |
| C13 | H41 | 1.085107 |
| C14 | H44 | 1.096032 |
| C14 | H43 | 1.089934 |
| C14 | H42 | 1.096964 |
| C15 | H45 | 1.086693 |
| C15 | C16 | 1.460843 |
| C16 | C17 | 1.496569 |
| C16 | C18 | 1.347127 |
| C17 | H47 | 1.082627 |
| C17 | H46 | 1.091716 |
| C17 | H48 | 1.091729 |
| C18 | H49 | 1.083794 |
| C18 | C19 | 1.471327 |
| C20 | C21 | 1.516289 |
| C20 | C22 | 1.518687 |
| C20 | H50 | 1.093182 |
| C21 | H52 | 1.090922 |
| C21 | H51 | 1.089935 |
| C21 | H53 | 1.089968 |
| C22 | H54 | 1.091025 |
| C22 | H55 | 1.090577 |
| C22 | H56 | 1.088767 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26910526 | Eh |
| Nuclear Repulsion | 1720.51727914 | Eh |
| Electronic Energy | -2690.78638440 | Eh |
| One Electron Energy | -4732.93392539 | Eh |
| Two Electron Energy | 2042.14754099 | Eh |
| Potential Energy | -1935.91684199 | Eh |
| Kinetic Energy | 965.64773672 | Eh |
| Virial Ratio | 2.00478577 | |
| Dispersion correction | -0.023326213 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.74748 | 23.19754 | -0.54994 |
| y | 11.61564 | -11.30934 | 0.30629 |
| z | 4.00398 | -3.21902 | 0.78495 |
| μ [Debye] | 2.55752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26910526 | Eh |
| Final Single Point Energy | -970.29243148 | |
| Nuclear Repulsion | 1720.51727914 | Eh |
| Dispersion correction | -0.023326213 | Eh |
Report data
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