GENERAL INFO
| Title: | Methoprene_CONF242_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349826 |
| 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 | 1.419751 |
| O1 | C14 | 1.397676 |
| O2 | C20 | 1.434878 |
| O2 | C19 | 1.337753 |
| O3 | C19 | 1.205937 |
| C4 | H23 | 1.093822 |
| C4 | C6 | 1.524753 |
| C4 | H24 | 1.092363 |
| C4 | C5 | 1.523962 |
| C5 | H25 | 1.096192 |
| C5 | C7 | 1.538135 |
| C5 | H26 | 1.094945 |
| C6 | H27 | 1.096569 |
| C6 | C8 | 1.529683 |
| C6 | H28 | 1.096004 |
| C7 | C10 | 1.530494 |
| C7 | C11 | 1.525240 |
| C8 | H29 | 1.097918 |
| C8 | C12 | 1.524221 |
| C8 | C9 | 1.536967 |
| C9 | C13 | 1.491692 |
| C9 | H31 | 1.096267 |
| C9 | H30 | 1.094534 |
| C10 | H33 | 1.091129 |
| C10 | H34 | 1.091306 |
| C10 | H32 | 1.090568 |
| C11 | H37 | 1.090448 |
| C11 | H35 | 1.090673 |
| C11 | H36 | 1.089740 |
| C12 | H38 | 1.090111 |
| C12 | H39 | 1.089620 |
| C12 | H40 | 1.092994 |
| C13 | C15 | 1.335089 |
| C13 | H41 | 1.086689 |
| C14 | H44 | 1.089913 |
| C14 | H42 | 1.096932 |
| C14 | H43 | 1.095935 |
| C15 | H45 | 1.086367 |
| C15 | C16 | 1.461660 |
| C16 | C17 | 1.497200 |
| C16 | C18 | 1.347499 |
| C17 | H47 | 1.091594 |
| C17 | H48 | 1.082526 |
| C17 | H46 | 1.091712 |
| C18 | C19 | 1.471604 |
| C18 | H49 | 1.083777 |
| C20 | C21 | 1.518675 |
| C20 | H50 | 1.093435 |
| C20 | C22 | 1.516107 |
| C21 | H51 | 1.088426 |
| C21 | H53 | 1.090642 |
| C21 | H52 | 1.091039 |
| C22 | H55 | 1.090838 |
| C22 | H54 | 1.089787 |
| C22 | H56 | 1.089973 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27003113 | Eh |
| Nuclear Repulsion | 1718.54108798 | Eh |
| Electronic Energy | -2688.81111911 | Eh |
| One Electron Energy | -4729.00024569 | Eh |
| Two Electron Energy | 2040.18912659 | Eh |
| Potential Energy | -1935.91336758 | Eh |
| Kinetic Energy | 965.64333646 | Eh |
| Virial Ratio | 2.00479131 | |
| Dispersion correction | -0.023451778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.84611 | 24.43439 | -0.41172 |
| y | 8.44144 | -8.02300 | 0.41844 |
| z | 5.25285 | -4.40637 | 0.84648 |
| μ [Debye] | 2.61833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27003113 | Eh |
| Final Single Point Energy | -970.2934829 | |
| Nuclear Repulsion | 1718.54108798 | Eh |
| Dispersion correction | -0.023451778 | Eh |
Report data
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