GENERAL INFO
| Title: | Methoprene_CONF253_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349822 |
| 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 | 1.397194 |
| O1 | C7 | 1.419379 |
| O2 | C19 | 1.337957 |
| O2 | C20 | 1.434817 |
| O3 | C19 | 1.205970 |
| C4 | C5 | 1.524815 |
| C4 | H23 | 1.092617 |
| C4 | C6 | 1.524977 |
| C4 | H24 | 1.092930 |
| C5 | H25 | 1.095186 |
| C5 | C7 | 1.533164 |
| C5 | H26 | 1.094879 |
| C6 | H27 | 1.096822 |
| C6 | H28 | 1.095632 |
| C6 | C8 | 1.529777 |
| C7 | C10 | 1.530531 |
| C7 | C11 | 1.531099 |
| C8 | C12 | 1.524495 |
| C8 | H29 | 1.097768 |
| C8 | C9 | 1.537828 |
| C9 | H31 | 1.095841 |
| C9 | H30 | 1.094556 |
| C9 | C13 | 1.491041 |
| C10 | H34 | 1.090728 |
| C10 | H32 | 1.091252 |
| C10 | H33 | 1.090915 |
| C11 | H35 | 1.091277 |
| C11 | H36 | 1.090479 |
| C11 | H37 | 1.090922 |
| C12 | H39 | 1.090191 |
| C12 | H38 | 1.093068 |
| C12 | H40 | 1.089605 |
| C13 | C15 | 1.335156 |
| C13 | H41 | 1.086538 |
| C14 | H43 | 1.096452 |
| C14 | H44 | 1.096169 |
| C14 | H42 | 1.089939 |
| C15 | H45 | 1.086480 |
| C15 | C16 | 1.461280 |
| C16 | C17 | 1.496877 |
| C16 | C18 | 1.347390 |
| C17 | H48 | 1.082372 |
| C17 | H46 | 1.091757 |
| C17 | H47 | 1.091610 |
| C18 | H49 | 1.083830 |
| C18 | C19 | 1.471123 |
| C20 | H50 | 1.093149 |
| C20 | C21 | 1.515837 |
| C20 | C22 | 1.518832 |
| C21 | H53 | 1.089819 |
| C21 | H52 | 1.090031 |
| C21 | H51 | 1.090735 |
| C22 | H56 | 1.091016 |
| C22 | H54 | 1.090590 |
| C22 | H55 | 1.088628 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26995499 | Eh |
| Nuclear Repulsion | 1713.91886364 | Eh |
| Electronic Energy | -2684.18881862 | Eh |
| One Electron Energy | -4719.93232625 | Eh |
| Two Electron Energy | 2035.74350763 | Eh |
| Potential Energy | -1935.91601362 | Eh |
| Kinetic Energy | 965.64605864 | Eh |
| Virial Ratio | 2.00478840 | |
| Dispersion correction | -0.023119359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.32414 | 22.67025 | -0.65389 |
| y | 17.99297 | -17.13327 | 0.85971 |
| z | -0.30299 | -0.11888 | -0.42186 |
| μ [Debye] | 2.94742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26995499 | Eh |
| Final Single Point Energy | -970.29307434 | |
| Nuclear Repulsion | 1713.91886364 | Eh |
| Dispersion correction | -0.023119359 | Eh |
Report data
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