GENERAL INFO
| Title: | Methoprene_CONF114_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349865 |
| 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 | 1.400952 |
| O1 | C7 | 1.419872 |
| O2 | C19 | 1.337693 |
| O2 | C20 | 1.435665 |
| O3 | C19 | 1.206948 |
| C4 | H23 | 1.092804 |
| C4 | C5 | 1.523292 |
| C4 | C6 | 1.526423 |
| C4 | H24 | 1.090567 |
| C5 | H26 | 1.095870 |
| C5 | H25 | 1.095245 |
| C5 | C7 | 1.538730 |
| C6 | H27 | 1.095734 |
| C6 | C8 | 1.536684 |
| C6 | H28 | 1.095146 |
| C7 | C10 | 1.526011 |
| C7 | C11 | 1.530728 |
| C8 | H29 | 1.095366 |
| C8 | C9 | 1.541600 |
| C8 | C12 | 1.525744 |
| C9 | C13 | 1.490858 |
| C9 | H31 | 1.096575 |
| C9 | H30 | 1.093450 |
| C10 | H33 | 1.090629 |
| C10 | H34 | 1.089652 |
| C10 | H32 | 1.090614 |
| C11 | H35 | 1.091120 |
| C11 | H36 | 1.091197 |
| C11 | H37 | 1.090676 |
| C12 | H38 | 1.090748 |
| C12 | H40 | 1.091307 |
| C12 | H39 | 1.091136 |
| C13 | C15 | 1.336079 |
| C13 | H41 | 1.085470 |
| C14 | H43 | 1.089860 |
| C14 | H42 | 1.096545 |
| C14 | H44 | 1.095824 |
| C15 | H45 | 1.086589 |
| C15 | C16 | 1.460774 |
| C16 | C17 | 1.496731 |
| C16 | C18 | 1.348408 |
| C17 | H47 | 1.082392 |
| C17 | H46 | 1.091212 |
| C17 | H48 | 1.093059 |
| C18 | C19 | 1.470373 |
| C18 | H49 | 1.083951 |
| C20 | C22 | 1.516262 |
| C20 | H50 | 1.093456 |
| C20 | C21 | 1.518375 |
| C21 | H51 | 1.091189 |
| C21 | H53 | 1.088692 |
| C21 | H52 | 1.090635 |
| C22 | H55 | 1.090018 |
| C22 | H56 | 1.090084 |
| C22 | H54 | 1.090988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26587800 | Eh |
| Nuclear Repulsion | 1918.06671529 | Eh |
| Electronic Energy | -2888.33259329 | Eh |
| One Electron Energy | -5128.34132511 | Eh |
| Two Electron Energy | 2240.00873181 | Eh |
| Potential Energy | -1935.90343109 | Eh |
| Kinetic Energy | 965.63755308 | Eh |
| Virial Ratio | 2.00479302 | |
| Dispersion correction | -0.028802375 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.03338 | 14.52716 | -0.50622 |
| y | 5.39023 | -5.72515 | -0.33492 |
| z | -3.02362 | 2.17415 | -0.84947 |
| μ [Debye] | 2.65375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.265878 | Eh |
| Final Single Point Energy | -970.29468038 | |
| Nuclear Repulsion | 1918.06671529 | Eh |
| Dispersion correction | -0.028802375 | Eh |
Report data
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