GENERAL INFO
| Title: | Methoprene_CONF540_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349758 |
| 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 | 1.397392 |
| O1 | C7 | 1.421742 |
| O2 | C20 | 1.434936 |
| O2 | C19 | 1.337797 |
| O3 | C19 | 1.206194 |
| C4 | H23 | 1.092817 |
| C4 | C5 | 1.525402 |
| C4 | C6 | 1.527366 |
| C4 | H24 | 1.092573 |
| C5 | C7 | 1.537128 |
| C5 | H25 | 1.094812 |
| C5 | H26 | 1.094849 |
| C6 | H27 | 1.095646 |
| C6 | C8 | 1.531125 |
| C6 | H28 | 1.094146 |
| C7 | C11 | 1.530099 |
| C7 | C10 | 1.525051 |
| C8 | C12 | 1.525956 |
| C8 | C9 | 1.541186 |
| C8 | H29 | 1.095909 |
| C9 | H30 | 1.092484 |
| C9 | H31 | 1.095256 |
| C9 | C13 | 1.492485 |
| C10 | H33 | 1.090585 |
| C10 | H34 | 1.090767 |
| C10 | H32 | 1.089718 |
| C11 | H35 | 1.090510 |
| C11 | H37 | 1.091387 |
| C11 | H36 | 1.091287 |
| C12 | H39 | 1.091712 |
| C12 | H38 | 1.090717 |
| C12 | H40 | 1.091447 |
| C13 | C15 | 1.335562 |
| C13 | H41 | 1.085424 |
| C14 | H42 | 1.090078 |
| C14 | H43 | 1.095945 |
| C14 | H44 | 1.097189 |
| C15 | C16 | 1.461528 |
| C15 | H45 | 1.086763 |
| C16 | C17 | 1.497115 |
| C16 | C18 | 1.347304 |
| C17 | H48 | 1.091821 |
| C17 | H47 | 1.082475 |
| C17 | H46 | 1.091564 |
| C18 | C19 | 1.471707 |
| C18 | H49 | 1.083868 |
| C20 | C22 | 1.516222 |
| C20 | C21 | 1.519016 |
| C20 | H50 | 1.093093 |
| C21 | H52 | 1.090584 |
| C21 | H51 | 1.091086 |
| C21 | H53 | 1.088707 |
| C22 | H54 | 1.090845 |
| C22 | H55 | 1.090039 |
| C22 | H56 | 1.089820 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26701111 | Eh |
| Nuclear Repulsion | 1828.83173958 | Eh |
| Electronic Energy | -2799.09875069 | Eh |
| One Electron Energy | -4949.64283174 | Eh |
| Two Electron Energy | 2150.54408106 | Eh |
| Potential Energy | -1935.91039681 | Eh |
| Kinetic Energy | 965.64338570 | Eh |
| Virial Ratio | 2.00478813 | |
| Dispersion correction | -0.025912771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.76768 | 18.83550 | -0.93218 |
| y | 8.50694 | -8.11437 | 0.39257 |
| z | 2.14702 | -2.14864 | -0.00161 |
| μ [Debye] | 2.57097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26701111 | Eh |
| Final Single Point Energy | -970.29292388 | |
| Nuclear Repulsion | 1828.83173958 | Eh |
| Dispersion correction | -0.025912771 | Eh |
Report data
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