GENERAL INFO
| Title: | Methoprene_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349873 |
| 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 | 1.400822 |
| O1 | C7 | 1.420150 |
| O2 | C19 | 1.337660 |
| O2 | C20 | 1.435512 |
| O3 | C19 | 1.206833 |
| C4 | H24 | 1.094407 |
| C4 | C5 | 1.523209 |
| C4 | H23 | 1.090630 |
| C4 | C6 | 1.525155 |
| C5 | H25 | 1.096174 |
| C5 | H26 | 1.095388 |
| C5 | C7 | 1.538378 |
| C6 | H28 | 1.096410 |
| C6 | H27 | 1.095121 |
| C6 | C8 | 1.534978 |
| C7 | C11 | 1.525701 |
| C7 | C10 | 1.531236 |
| C8 | H29 | 1.097414 |
| C8 | C9 | 1.539290 |
| C8 | C12 | 1.525583 |
| C9 | C13 | 1.490251 |
| C9 | H30 | 1.096401 |
| C9 | H31 | 1.094872 |
| C10 | H34 | 1.091160 |
| C10 | H32 | 1.091222 |
| C10 | H33 | 1.090692 |
| C11 | H35 | 1.090733 |
| C11 | H36 | 1.089729 |
| C11 | H37 | 1.090684 |
| C12 | H38 | 1.090543 |
| C12 | H39 | 1.092394 |
| C12 | H40 | 1.091325 |
| C13 | C15 | 1.335849 |
| C13 | H41 | 1.086103 |
| C14 | H44 | 1.096495 |
| C14 | H42 | 1.095759 |
| C14 | H43 | 1.089920 |
| C15 | H45 | 1.086560 |
| C15 | C16 | 1.461343 |
| C16 | C17 | 1.496758 |
| C16 | C18 | 1.348433 |
| C17 | H46 | 1.082393 |
| C17 | H47 | 1.091454 |
| C17 | H48 | 1.092870 |
| C18 | H49 | 1.083955 |
| C18 | C19 | 1.470715 |
| C20 | C21 | 1.516230 |
| C20 | H50 | 1.093352 |
| C20 | C22 | 1.518788 |
| C21 | H51 | 1.089818 |
| C21 | H53 | 1.090073 |
| C21 | H52 | 1.090820 |
| C22 | H56 | 1.091150 |
| C22 | H55 | 1.088604 |
| C22 | H54 | 1.090667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26848772 | Eh |
| Nuclear Repulsion | 1903.04911777 | Eh |
| Electronic Energy | -2873.31760550 | Eh |
| One Electron Energy | -5098.29649094 | Eh |
| Two Electron Energy | 2224.97888544 | Eh |
| Potential Energy | -1935.90160368 | Eh |
| Kinetic Energy | 965.63311596 | Eh |
| Virial Ratio | 2.00480034 | |
| Dispersion correction | -0.028116441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.85469 | 15.33579 | -0.51889 |
| y | 4.05313 | -4.37685 | -0.32372 |
| z | 4.59234 | -3.82477 | 0.76757 |
| μ [Debye] | 2.49459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26848772 | Eh |
| Final Single Point Energy | -970.29660417 | |
| Nuclear Repulsion | 1903.04911777 | Eh |
| Dispersion correction | -0.028116441 | Eh |
Report data
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