GENERAL INFO
| Title: | Methoprene_CONF363_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349799 |
| 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 | 1.422402 |
| O1 | C14 | 1.398002 |
| O2 | C20 | 1.434148 |
| O2 | C19 | 1.338374 |
| O3 | C19 | 1.206230 |
| C4 | H23 | 1.093429 |
| C4 | H24 | 1.090787 |
| C4 | C6 | 1.527075 |
| C4 | C5 | 1.525973 |
| C5 | C7 | 1.533385 |
| C5 | H25 | 1.094522 |
| C5 | H26 | 1.094191 |
| C6 | H27 | 1.095550 |
| C6 | H28 | 1.095137 |
| C6 | C8 | 1.531662 |
| C7 | C10 | 1.529179 |
| C7 | C11 | 1.529984 |
| C8 | C9 | 1.537875 |
| C8 | C12 | 1.525708 |
| C8 | H29 | 1.095368 |
| C9 | H30 | 1.092999 |
| C9 | H31 | 1.096289 |
| C9 | C13 | 1.492516 |
| C10 | H34 | 1.090529 |
| C10 | H32 | 1.090923 |
| C10 | H33 | 1.091410 |
| C11 | H37 | 1.091343 |
| C11 | H35 | 1.091124 |
| C11 | H36 | 1.090662 |
| C12 | H40 | 1.091841 |
| C12 | H38 | 1.091368 |
| C12 | H39 | 1.091015 |
| C13 | C15 | 1.335723 |
| C13 | H41 | 1.085737 |
| C14 | H42 | 1.095874 |
| C14 | H44 | 1.090018 |
| C14 | H43 | 1.096104 |
| C15 | C16 | 1.460550 |
| C15 | H45 | 1.087006 |
| C16 | C18 | 1.347378 |
| C16 | C17 | 1.496725 |
| C17 | H47 | 1.082379 |
| C17 | H48 | 1.091692 |
| C17 | H46 | 1.091583 |
| C18 | H49 | 1.083692 |
| C18 | C19 | 1.470395 |
| C20 | H50 | 1.093525 |
| C20 | C22 | 1.516159 |
| C20 | C21 | 1.518849 |
| C21 | H52 | 1.090643 |
| C21 | H53 | 1.088313 |
| C21 | H51 | 1.091000 |
| C22 | H54 | 1.090810 |
| C22 | H55 | 1.090022 |
| C22 | H56 | 1.089872 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26778410 | Eh |
| Nuclear Repulsion | 1856.71454561 | Eh |
| Electronic Energy | -2826.98232971 | Eh |
| One Electron Energy | -5005.68254607 | Eh |
| Two Electron Energy | 2178.70021636 | Eh |
| Potential Energy | -1935.91389009 | Eh |
| Kinetic Energy | 965.64610600 | Eh |
| Virial Ratio | 2.00478610 | |
| Dispersion correction | -0.025943268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.46165 | 15.84015 | -0.62150 |
| y | 10.16899 | -9.19937 | 0.96963 |
| z | 1.35063 | -1.38846 | -0.03783 |
| μ [Debye] | 2.92899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2677841 | Eh |
| Final Single Point Energy | -970.29372736 | |
| Nuclear Repulsion | 1856.71454561 | Eh |
| Dispersion correction | -0.025943268 | Eh |
Report data
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