GENERAL INFO
| Title: | Methoprene_CONF207_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349838 |
| 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 | 1.397381 |
| O1 | C7 | 1.419559 |
| O2 | C20 | 1.434789 |
| O2 | C19 | 1.337765 |
| O3 | C19 | 1.206112 |
| C4 | C5 | 1.523787 |
| C4 | H23 | 1.094860 |
| C4 | H24 | 1.091147 |
| C4 | C6 | 1.524403 |
| C5 | H25 | 1.094762 |
| C5 | H26 | 1.095236 |
| C5 | C7 | 1.533085 |
| C6 | H27 | 1.096900 |
| C6 | C8 | 1.528735 |
| C6 | H28 | 1.094935 |
| C7 | C10 | 1.530597 |
| C7 | C11 | 1.530672 |
| C8 | H29 | 1.098203 |
| C8 | C12 | 1.525037 |
| C8 | C9 | 1.535964 |
| C9 | H30 | 1.096467 |
| C9 | H31 | 1.094666 |
| C9 | C13 | 1.491390 |
| C10 | H33 | 1.090492 |
| C10 | H32 | 1.091305 |
| C10 | H34 | 1.090810 |
| C11 | H37 | 1.091296 |
| C11 | H35 | 1.090924 |
| C11 | H36 | 1.090748 |
| C12 | H40 | 1.091198 |
| C12 | H39 | 1.092486 |
| C12 | H38 | 1.089427 |
| C13 | H41 | 1.086749 |
| C13 | C15 | 1.335391 |
| C14 | H43 | 1.096375 |
| C14 | H44 | 1.089988 |
| C14 | H42 | 1.096045 |
| C15 | H45 | 1.086436 |
| C15 | C16 | 1.461674 |
| C16 | C18 | 1.347554 |
| C16 | C17 | 1.496946 |
| C17 | H48 | 1.082392 |
| C17 | H47 | 1.091494 |
| C17 | H46 | 1.091763 |
| C18 | C19 | 1.472014 |
| C18 | H49 | 1.083852 |
| C20 | C21 | 1.516199 |
| C20 | H50 | 1.093290 |
| C20 | C22 | 1.518844 |
| C21 | H51 | 1.090890 |
| C21 | H52 | 1.089999 |
| C21 | H53 | 1.089789 |
| C22 | H56 | 1.091071 |
| C22 | H54 | 1.090573 |
| C22 | H55 | 1.088521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26989915 | Eh |
| Nuclear Repulsion | 1753.54888038 | Eh |
| Electronic Energy | -2723.81877953 | Eh |
| One Electron Energy | -4799.23299261 | Eh |
| Two Electron Energy | 2075.41421308 | Eh |
| Potential Energy | -1935.91403084 | Eh |
| Kinetic Energy | 965.64413169 | Eh |
| Virial Ratio | 2.00479034 | |
| Dispersion correction | -0.023257368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.66908 | 20.15250 | -0.51658 |
| y | 9.88128 | -9.65223 | 0.22905 |
| z | 1.21424 | -1.02765 | 0.18659 |
| μ [Debye] | 1.51260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26989915 | Eh |
| Final Single Point Energy | -970.29315652 | |
| Nuclear Repulsion | 1753.54888038 | Eh |
| Dispersion correction | -0.023257368 | Eh |
Report data
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