GENERAL INFO
| Title: | Methoprene_CONF178_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349852 |
| 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 | 1.422334 |
| O1 | C14 | 1.397562 |
| O2 | C19 | 1.337532 |
| O2 | C20 | 1.434951 |
| O3 | C19 | 1.206225 |
| C4 | H23 | 1.089968 |
| C4 | H24 | 1.094434 |
| C4 | C5 | 1.525113 |
| C4 | C6 | 1.525449 |
| C5 | C7 | 1.534675 |
| C5 | H26 | 1.094276 |
| C5 | H25 | 1.095178 |
| C6 | H28 | 1.096439 |
| C6 | H27 | 1.095271 |
| C6 | C8 | 1.533629 |
| C7 | C10 | 1.528918 |
| C7 | C11 | 1.529736 |
| C8 | H29 | 1.097533 |
| C8 | C9 | 1.540233 |
| C8 | C12 | 1.526002 |
| C9 | H30 | 1.096478 |
| C9 | C13 | 1.490445 |
| C9 | H31 | 1.094683 |
| C10 | H34 | 1.091001 |
| C10 | H33 | 1.090475 |
| C10 | H32 | 1.091331 |
| C11 | H36 | 1.091568 |
| C11 | H37 | 1.089886 |
| C11 | H35 | 1.091314 |
| C12 | H38 | 1.090528 |
| C12 | H39 | 1.092387 |
| C12 | H40 | 1.091188 |
| C13 | H41 | 1.086533 |
| C13 | C15 | 1.335931 |
| C14 | H43 | 1.096474 |
| C14 | H42 | 1.090118 |
| C14 | H44 | 1.095818 |
| C15 | H45 | 1.086333 |
| C15 | C16 | 1.461260 |
| C16 | C17 | 1.497664 |
| C16 | C18 | 1.347880 |
| C17 | H46 | 1.093004 |
| C17 | H48 | 1.091417 |
| C17 | H47 | 1.082358 |
| C18 | H49 | 1.083925 |
| C18 | C19 | 1.472353 |
| C20 | C21 | 1.518834 |
| C20 | H50 | 1.093130 |
| C20 | C22 | 1.515964 |
| C21 | H52 | 1.091152 |
| C21 | H51 | 1.088675 |
| C21 | H53 | 1.090604 |
| C22 | H56 | 1.090876 |
| C22 | H55 | 1.089844 |
| C22 | H54 | 1.090002 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26565214 | Eh |
| Nuclear Repulsion | 1886.88204582 | Eh |
| Electronic Energy | -2857.14769796 | Eh |
| One Electron Energy | -5065.71789932 | Eh |
| Two Electron Energy | 2208.57020136 | Eh |
| Potential Energy | -1935.90807734 | Eh |
| Kinetic Energy | 965.64242520 | Eh |
| Virial Ratio | 2.00478772 | |
| Dispersion correction | -0.026999936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.64631 | 12.53104 | -0.11527 |
| y | 5.87240 | -6.20760 | -0.33520 |
| z | 2.40385 | -2.22806 | 0.17579 |
| μ [Debye] | 1.00569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26565214 | Eh |
| Final Single Point Energy | -970.29265208 | |
| Nuclear Repulsion | 1886.88204582 | Eh |
| Dispersion correction | -0.026999936 | Eh |
Report data
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