GENERAL INFO
| Title: | Methoprene_CONF347_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349802 |
| 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 | 1.397637 |
| O1 | C7 | 1.419650 |
| O2 | C20 | 1.434251 |
| O2 | C19 | 1.337736 |
| O3 | C19 | 1.206156 |
| C4 | H23 | 1.092566 |
| C4 | C6 | 1.527054 |
| C4 | H24 | 1.093322 |
| C4 | C5 | 1.524328 |
| C5 | H26 | 1.094777 |
| C5 | H25 | 1.096416 |
| C5 | C7 | 1.538591 |
| C6 | H27 | 1.095473 |
| C6 | H28 | 1.095658 |
| C6 | C8 | 1.530667 |
| C7 | C10 | 1.530634 |
| C7 | C11 | 1.525326 |
| C8 | H29 | 1.097063 |
| C8 | C12 | 1.524561 |
| C8 | C9 | 1.535073 |
| C9 | H31 | 1.095452 |
| C9 | C13 | 1.490914 |
| C9 | H30 | 1.094945 |
| C10 | H32 | 1.090681 |
| C10 | H34 | 1.091395 |
| C10 | H33 | 1.091173 |
| C11 | H37 | 1.090681 |
| C11 | H36 | 1.089805 |
| C11 | H35 | 1.090644 |
| C12 | H40 | 1.090877 |
| C12 | H38 | 1.092511 |
| C12 | H39 | 1.089972 |
| C13 | C15 | 1.334994 |
| C13 | H41 | 1.086723 |
| C14 | H43 | 1.089723 |
| C14 | H42 | 1.095964 |
| C14 | H44 | 1.096724 |
| C15 | C16 | 1.461080 |
| C15 | H45 | 1.086458 |
| C16 | C17 | 1.496689 |
| C16 | C18 | 1.347221 |
| C17 | H46 | 1.082548 |
| C17 | H47 | 1.091662 |
| C17 | H48 | 1.091724 |
| C18 | C19 | 1.471512 |
| C18 | H49 | 1.083738 |
| C20 | C21 | 1.518936 |
| C20 | C22 | 1.516139 |
| C20 | H50 | 1.093269 |
| C21 | H53 | 1.091029 |
| C21 | H52 | 1.088583 |
| C21 | H51 | 1.090624 |
| C22 | H54 | 1.090839 |
| C22 | H55 | 1.090022 |
| C22 | H56 | 1.089803 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26888449 | Eh |
| Nuclear Repulsion | 1757.53969680 | Eh |
| Electronic Energy | -2727.80858129 | Eh |
| One Electron Energy | -4806.88932858 | Eh |
| Two Electron Energy | 2079.08074729 | Eh |
| Potential Energy | -1935.91599340 | Eh |
| Kinetic Energy | 965.64710891 | Eh |
| Virial Ratio | 2.00478620 | |
| Dispersion correction | -0.024430649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.94694 | 20.47659 | -0.47035 |
| y | 6.41893 | -6.54508 | -0.12615 |
| z | 0.95667 | -0.79829 | 0.15838 |
| μ [Debye] | 1.30160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26888449 | Eh |
| Final Single Point Energy | -970.29331514 | |
| Nuclear Repulsion | 1757.5396968 | Eh |
| Dispersion correction | -0.024430649 | Eh |
Report data
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