GENERAL INFO
| Title: | Methoprene_CONF212_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349837 |
| 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 | 1.420273 |
| O1 | C14 | 1.397397 |
| O2 | C20 | 1.434774 |
| O2 | C19 | 1.337556 |
| O3 | C19 | 1.206006 |
| C4 | H23 | 1.092706 |
| C4 | C6 | 1.523965 |
| C4 | H24 | 1.092820 |
| C4 | C5 | 1.523355 |
| C5 | H26 | 1.094831 |
| C5 | H25 | 1.096023 |
| C5 | C7 | 1.537577 |
| C6 | C8 | 1.531753 |
| C6 | H27 | 1.094771 |
| C6 | H28 | 1.095436 |
| C7 | C11 | 1.525825 |
| C7 | C10 | 1.530178 |
| C8 | C12 | 1.525221 |
| C8 | H29 | 1.096830 |
| C8 | C9 | 1.537398 |
| C9 | H31 | 1.093462 |
| C9 | H30 | 1.095903 |
| C9 | C13 | 1.491059 |
| C10 | H34 | 1.091333 |
| C10 | H33 | 1.091233 |
| C10 | H32 | 1.090585 |
| C11 | H36 | 1.090491 |
| C11 | H37 | 1.090686 |
| C11 | H35 | 1.089654 |
| C12 | H40 | 1.091134 |
| C12 | H39 | 1.091214 |
| C12 | H38 | 1.091036 |
| C13 | C15 | 1.335644 |
| C13 | H41 | 1.086662 |
| C14 | H42 | 1.096068 |
| C14 | H43 | 1.089939 |
| C14 | H44 | 1.096746 |
| C15 | C16 | 1.461246 |
| C15 | H45 | 1.086830 |
| C16 | C18 | 1.347440 |
| C16 | C17 | 1.496837 |
| C17 | H47 | 1.082377 |
| C17 | H46 | 1.091721 |
| C17 | H48 | 1.091674 |
| C18 | C19 | 1.471774 |
| C18 | H49 | 1.083885 |
| C20 | H50 | 1.093379 |
| C20 | C21 | 1.516020 |
| C20 | C22 | 1.519004 |
| C21 | H51 | 1.089777 |
| C21 | H52 | 1.090758 |
| C21 | H53 | 1.090013 |
| C22 | H56 | 1.088514 |
| C22 | H54 | 1.090979 |
| C22 | H55 | 1.090570 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26910301 | Eh |
| Nuclear Repulsion | 1836.59064150 | Eh |
| Electronic Energy | -2806.85974450 | Eh |
| One Electron Energy | -4965.15104622 | Eh |
| Two Electron Energy | 2158.29130172 | Eh |
| Potential Energy | -1935.91847174 | Eh |
| Kinetic Energy | 965.64936873 | Eh |
| Virial Ratio | 2.00478407 | |
| Dispersion correction | -0.025258037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.28357 | 15.73438 | -0.54920 |
| y | 8.47519 | -8.29937 | 0.17581 |
| z | 1.57655 | -1.60437 | -0.02782 |
| μ [Debye] | 1.46743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26910301 | Eh |
| Final Single Point Energy | -970.29436104 | |
| Nuclear Repulsion | 1836.5906415 | Eh |
| Dispersion correction | -0.025258037 | Eh |
Report data
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