GENERAL INFO
| Title: | Methoprene_CONF465_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349776 |
| 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 | 1.420444 |
| O1 | C14 | 1.396821 |
| O2 | C19 | 1.337231 |
| O2 | C20 | 1.434698 |
| O3 | C19 | 1.206122 |
| C4 | C6 | 1.527789 |
| C4 | H23 | 1.094202 |
| C4 | H24 | 1.092571 |
| C4 | C5 | 1.526201 |
| C5 | C7 | 1.535454 |
| C5 | H25 | 1.095987 |
| C5 | H26 | 1.094705 |
| C6 | H28 | 1.094000 |
| C6 | H27 | 1.094329 |
| C6 | C8 | 1.536531 |
| C7 | C11 | 1.524738 |
| C7 | C10 | 1.530793 |
| C8 | C9 | 1.538108 |
| C8 | C12 | 1.524017 |
| C8 | H29 | 1.097673 |
| C9 | H30 | 1.095359 |
| C9 | H31 | 1.094123 |
| C9 | C13 | 1.490649 |
| C10 | H33 | 1.091201 |
| C10 | H34 | 1.091519 |
| C10 | H32 | 1.090561 |
| C11 | H36 | 1.090499 |
| C11 | H35 | 1.089838 |
| C11 | H37 | 1.090746 |
| C12 | H38 | 1.091229 |
| C12 | H40 | 1.091140 |
| C12 | H39 | 1.092112 |
| C13 | C15 | 1.335072 |
| C13 | H41 | 1.086446 |
| C14 | H44 | 1.097018 |
| C14 | H42 | 1.095664 |
| C14 | H43 | 1.089745 |
| C15 | H45 | 1.086517 |
| C15 | C16 | 1.461489 |
| C16 | C18 | 1.347121 |
| C16 | C17 | 1.496709 |
| C17 | H47 | 1.082367 |
| C17 | H46 | 1.092373 |
| C17 | H48 | 1.091479 |
| C18 | H49 | 1.083733 |
| C18 | C19 | 1.471735 |
| C20 | C21 | 1.516194 |
| C20 | H50 | 1.093454 |
| C20 | C22 | 1.518640 |
| C21 | H53 | 1.090017 |
| C21 | H51 | 1.089831 |
| C21 | H52 | 1.090845 |
| C22 | H56 | 1.090619 |
| C22 | H54 | 1.088439 |
| C22 | H55 | 1.091033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26673851 | Eh |
| Nuclear Repulsion | 1848.98461791 | Eh |
| Electronic Energy | -2819.25135642 | Eh |
| One Electron Energy | -4989.81614148 | Eh |
| Two Electron Energy | 2170.56478507 | Eh |
| Potential Energy | -1935.91991295 | Eh |
| Kinetic Energy | 965.65317444 | Eh |
| Virial Ratio | 2.00477766 | |
| Dispersion correction | -0.026252297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.03323 | 14.94329 | -0.08994 |
| y | 3.91582 | -4.45001 | -0.53419 |
| z | 1.79654 | -1.51724 | 0.27930 |
| μ [Debye] | 1.54915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26673851 | Eh |
| Final Single Point Energy | -970.29299081 | |
| Nuclear Repulsion | 1848.98461791 | Eh |
| Dispersion correction | -0.026252297 | Eh |
Report data
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