GENERAL INFO
| Title: | Methoprene_CONF235_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349829 |
| 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 | 1.419156 |
| O1 | C14 | 1.397225 |
| O2 | C20 | 1.434737 |
| O2 | C19 | 1.337992 |
| O3 | C19 | 1.205864 |
| C4 | H23 | 1.092708 |
| C4 | H24 | 1.093202 |
| C4 | C5 | 1.524449 |
| C4 | C6 | 1.524702 |
| C5 | H26 | 1.094831 |
| C5 | C7 | 1.532811 |
| C5 | H25 | 1.095201 |
| C6 | H27 | 1.097312 |
| C6 | C8 | 1.528829 |
| C6 | H28 | 1.094297 |
| C7 | C11 | 1.530509 |
| C7 | C10 | 1.530536 |
| C8 | C9 | 1.537520 |
| C8 | C12 | 1.524584 |
| C8 | H29 | 1.097918 |
| C9 | H31 | 1.094750 |
| C9 | C13 | 1.491289 |
| C9 | H30 | 1.096079 |
| C10 | H32 | 1.090908 |
| C10 | H34 | 1.091181 |
| C10 | H33 | 1.090620 |
| C11 | H37 | 1.090469 |
| C11 | H36 | 1.091304 |
| C11 | H35 | 1.090800 |
| C12 | H39 | 1.092588 |
| C12 | H38 | 1.089650 |
| C12 | H40 | 1.091146 |
| C13 | H41 | 1.086623 |
| C13 | C15 | 1.335123 |
| C14 | H43 | 1.096315 |
| C14 | H44 | 1.096226 |
| C14 | H42 | 1.089957 |
| C15 | C16 | 1.461260 |
| C15 | H45 | 1.086503 |
| C16 | C18 | 1.347433 |
| C16 | C17 | 1.497058 |
| C17 | H47 | 1.091668 |
| C17 | H46 | 1.082393 |
| C17 | H48 | 1.091648 |
| C18 | H49 | 1.083854 |
| C18 | C19 | 1.470972 |
| C20 | C21 | 1.518910 |
| C20 | H50 | 1.093038 |
| C20 | C22 | 1.515915 |
| C21 | H53 | 1.090626 |
| C21 | H52 | 1.091076 |
| C21 | H51 | 1.088717 |
| C22 | H55 | 1.090853 |
| C22 | H54 | 1.089848 |
| C22 | H56 | 1.090017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26986757 | Eh |
| Nuclear Repulsion | 1768.25219030 | Eh |
| Electronic Energy | -2738.52205788 | Eh |
| One Electron Energy | -4828.71028267 | Eh |
| Two Electron Energy | 2090.18822480 | Eh |
| Potential Energy | -1935.92031925 | Eh |
| Kinetic Energy | 965.65045167 | Eh |
| Virial Ratio | 2.00478374 | |
| Dispersion correction | -0.023356497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.95469 | 21.16792 | -0.78677 |
| y | 11.92720 | -11.71328 | 0.21392 |
| z | 5.95963 | -5.29000 | 0.66963 |
| μ [Debye] | 2.68177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26986757 | Eh |
| Final Single Point Energy | -970.29322407 | |
| Nuclear Repulsion | 1768.2521903 | Eh |
| Dispersion correction | -0.023356497 | Eh |
Report data
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