GENERAL INFO
| Title: | Methoprene_CONF148_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349862 |
| 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 | 1.398145 |
| O1 | C7 | 1.420146 |
| O2 | C19 | 1.337665 |
| O2 | C20 | 1.435134 |
| O3 | C19 | 1.205924 |
| C4 | C5 | 1.524451 |
| C4 | H23 | 1.093793 |
| C4 | H24 | 1.092849 |
| C4 | C6 | 1.524371 |
| C5 | H25 | 1.095982 |
| C5 | C7 | 1.537563 |
| C5 | H26 | 1.094704 |
| C6 | H27 | 1.097059 |
| C6 | C8 | 1.529205 |
| C6 | H28 | 1.094670 |
| C7 | C11 | 1.525458 |
| C7 | C10 | 1.530502 |
| C8 | H29 | 1.097981 |
| C8 | C9 | 1.537366 |
| C8 | C12 | 1.524633 |
| C9 | H31 | 1.094656 |
| C9 | H30 | 1.096070 |
| C9 | C13 | 1.491390 |
| C10 | H33 | 1.091335 |
| C10 | H34 | 1.090595 |
| C10 | H32 | 1.091120 |
| C11 | H37 | 1.090556 |
| C11 | H36 | 1.089849 |
| C11 | H35 | 1.090743 |
| C12 | H39 | 1.089749 |
| C12 | H40 | 1.092522 |
| C12 | H38 | 1.091091 |
| C13 | H41 | 1.086671 |
| C13 | C15 | 1.335210 |
| C14 | H44 | 1.089937 |
| C14 | H42 | 1.096824 |
| C14 | H43 | 1.095978 |
| C15 | C16 | 1.461415 |
| C15 | H45 | 1.086504 |
| C16 | C18 | 1.347386 |
| C16 | C17 | 1.497202 |
| C17 | H46 | 1.091617 |
| C17 | H48 | 1.082322 |
| C17 | H47 | 1.091682 |
| C18 | H49 | 1.083859 |
| C18 | C19 | 1.471212 |
| C20 | C21 | 1.518837 |
| C20 | H50 | 1.092980 |
| C20 | C22 | 1.515783 |
| C21 | H52 | 1.090614 |
| C21 | H51 | 1.091087 |
| C21 | H53 | 1.088761 |
| C22 | H55 | 1.089822 |
| C22 | H54 | 1.090031 |
| C22 | H56 | 1.090810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.27002408 | Eh |
| Nuclear Repulsion | 1784.06371768 | Eh |
| Electronic Energy | -2754.33374176 | Eh |
| One Electron Energy | -4860.06587774 | Eh |
| Two Electron Energy | 2105.73213598 | Eh |
| Potential Energy | -1935.91790987 | Eh |
| Kinetic Energy | 965.64788580 | Eh |
| Virial Ratio | 2.00478657 | |
| Dispersion correction | -0.023813685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.51979 | 18.35002 | -0.16977 |
| y | 9.79313 | -9.94861 | -0.15548 |
| z | 5.96152 | -5.22471 | 0.73681 |
| μ [Debye] | 1.96211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.27002408 | Eh |
| Final Single Point Energy | -970.29383776 | |
| Nuclear Repulsion | 1784.06371768 | Eh |
| Dispersion correction | -0.023813685 | Eh |
Report data
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