GENERAL INFO
| Title: | Methoprene_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349771 |
| 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 | 1.400987 |
| O1 | C7 | 1.420264 |
| O2 | C19 | 1.337918 |
| O2 | C20 | 1.434518 |
| O3 | C19 | 1.206622 |
| C4 | H23 | 1.090087 |
| C4 | C5 | 1.522989 |
| C4 | H24 | 1.094052 |
| C4 | C6 | 1.525707 |
| C5 | H25 | 1.095847 |
| C5 | H26 | 1.095067 |
| C5 | C7 | 1.538081 |
| C6 | H27 | 1.095227 |
| C6 | H28 | 1.096348 |
| C6 | C8 | 1.535332 |
| C7 | C11 | 1.525925 |
| C7 | C10 | 1.530932 |
| C8 | H29 | 1.097309 |
| C8 | C9 | 1.538968 |
| C8 | C12 | 1.525463 |
| C9 | H30 | 1.096307 |
| C9 | C13 | 1.490004 |
| C9 | H31 | 1.094761 |
| C10 | H33 | 1.091029 |
| C10 | H34 | 1.091248 |
| C10 | H32 | 1.090723 |
| C11 | H37 | 1.090683 |
| C11 | H35 | 1.089715 |
| C11 | H36 | 1.090615 |
| C12 | H38 | 1.090546 |
| C12 | H39 | 1.092360 |
| C12 | H40 | 1.091280 |
| C13 | H41 | 1.086168 |
| C13 | C15 | 1.335700 |
| C14 | H42 | 1.089843 |
| C14 | H44 | 1.095942 |
| C14 | H43 | 1.096320 |
| C15 | C16 | 1.460629 |
| C15 | H45 | 1.086542 |
| C16 | C18 | 1.348203 |
| C16 | C17 | 1.496535 |
| C17 | H48 | 1.082402 |
| C17 | H46 | 1.091177 |
| C17 | H47 | 1.093080 |
| C18 | C19 | 1.469893 |
| C18 | H49 | 1.083887 |
| C20 | C21 | 1.519156 |
| C20 | H50 | 1.093005 |
| C20 | C22 | 1.515560 |
| C21 | H51 | 1.088785 |
| C21 | H53 | 1.090645 |
| C21 | H52 | 1.091050 |
| C22 | H54 | 1.089957 |
| C22 | H55 | 1.089724 |
| C22 | H56 | 1.090800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26826069 | Eh |
| Nuclear Repulsion | 1912.42813950 | Eh |
| Electronic Energy | -2882.69640019 | Eh |
| One Electron Energy | -5117.01665159 | Eh |
| Two Electron Energy | 2234.32025140 | Eh |
| Potential Energy | -1935.91337679 | Eh |
| Kinetic Energy | 965.64511610 | Eh |
| Virial Ratio | 2.00478762 | |
| Dispersion correction | -0.028375634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.13394 | 15.60592 | -0.52801 |
| y | 6.34437 | -6.64118 | -0.29682 |
| z | 6.81430 | -5.99800 | 0.81630 |
| μ [Debye] | 2.58371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26826069 | Eh |
| Final Single Point Energy | -970.29663632 | |
| Nuclear Repulsion | 1912.4281395 | Eh |
| Dispersion correction | -0.028375634 | Eh |
Report data
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