GENERAL INFO
| Title: | Methoprene_CONF295_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349814 |
| 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 | 1.398150 |
| O1 | C7 | 1.421574 |
| O2 | C20 | 1.434175 |
| O2 | C19 | 1.338696 |
| O3 | C19 | 1.206272 |
| C4 | H23 | 1.093495 |
| C4 | C6 | 1.527282 |
| C4 | H24 | 1.091639 |
| C4 | C5 | 1.525706 |
| C5 | H26 | 1.094096 |
| C5 | H25 | 1.094451 |
| C5 | C7 | 1.532928 |
| C6 | H27 | 1.095299 |
| C6 | H28 | 1.095661 |
| C6 | C8 | 1.532854 |
| C7 | C11 | 1.529547 |
| C7 | C10 | 1.529559 |
| C8 | H29 | 1.096632 |
| C8 | C12 | 1.524745 |
| C8 | C9 | 1.535257 |
| C9 | H31 | 1.095284 |
| C9 | H30 | 1.095280 |
| C9 | C13 | 1.490580 |
| C10 | H34 | 1.090535 |
| C10 | H33 | 1.091233 |
| C10 | H32 | 1.090869 |
| C11 | H35 | 1.090612 |
| C11 | H37 | 1.090982 |
| C11 | H36 | 1.091260 |
| C12 | H39 | 1.091178 |
| C12 | H40 | 1.092598 |
| C12 | H38 | 1.089967 |
| C13 | H41 | 1.086824 |
| C13 | C15 | 1.335307 |
| C14 | H42 | 1.095977 |
| C14 | H44 | 1.089747 |
| C14 | H43 | 1.096122 |
| C15 | H45 | 1.086476 |
| C15 | C16 | 1.460802 |
| C16 | C18 | 1.347679 |
| C16 | C17 | 1.496824 |
| C17 | H47 | 1.082549 |
| C17 | H46 | 1.091770 |
| C17 | H48 | 1.091546 |
| C18 | H49 | 1.083751 |
| C18 | C19 | 1.470852 |
| C20 | H50 | 1.093273 |
| C20 | C22 | 1.518566 |
| C20 | C21 | 1.516493 |
| C21 | H53 | 1.090799 |
| C21 | H51 | 1.089986 |
| C21 | H52 | 1.089832 |
| C22 | H55 | 1.091025 |
| C22 | H56 | 1.090590 |
| C22 | H54 | 1.088651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26873365 | Eh |
| Nuclear Repulsion | 1775.56991865 | Eh |
| Electronic Energy | -2745.83865230 | Eh |
| One Electron Energy | -4843.35624859 | Eh |
| Two Electron Energy | 2097.51759628 | Eh |
| Potential Energy | -1935.91310759 | Eh |
| Kinetic Energy | 965.64437394 | Eh |
| Virial Ratio | 2.00478888 | |
| Dispersion correction | -0.024413928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.83570 | 22.81128 | -1.02442 |
| y | 6.63940 | -6.11464 | 0.52476 |
| z | 2.96588 | -2.48758 | 0.47830 |
| μ [Debye] | 3.16818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26873365 | Eh |
| Final Single Point Energy | -970.29314758 | |
| Nuclear Repulsion | 1775.56991865 | Eh |
| Dispersion correction | -0.024413928 | Eh |
Report data
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