GENERAL INFO
| Title: | Methoprene_CONF195_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349845 |
| 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 | 1.419927 |
| O1 | C14 | 1.397666 |
| O2 | C20 | 1.434535 |
| O2 | C19 | 1.337865 |
| O3 | C19 | 1.206010 |
| C4 | H24 | 1.093669 |
| C4 | C6 | 1.524364 |
| C4 | H23 | 1.093100 |
| C4 | C5 | 1.524511 |
| C5 | H25 | 1.094747 |
| C5 | C7 | 1.537381 |
| C5 | H26 | 1.096040 |
| C6 | H28 | 1.096698 |
| C6 | H27 | 1.095381 |
| C6 | C8 | 1.530274 |
| C7 | C10 | 1.524880 |
| C7 | C11 | 1.530835 |
| C8 | H29 | 1.097711 |
| C8 | C12 | 1.524274 |
| C8 | C9 | 1.537444 |
| C9 | H31 | 1.094740 |
| C9 | H30 | 1.094694 |
| C9 | C13 | 1.491519 |
| C10 | H33 | 1.089777 |
| C10 | H32 | 1.090695 |
| C10 | H34 | 1.090456 |
| C11 | H37 | 1.091264 |
| C11 | H36 | 1.090496 |
| C11 | H35 | 1.091334 |
| C12 | H38 | 1.090782 |
| C12 | H39 | 1.092625 |
| C12 | H40 | 1.090095 |
| C13 | C15 | 1.335375 |
| C13 | H41 | 1.086512 |
| C14 | H44 | 1.095869 |
| C14 | H43 | 1.089784 |
| C14 | H42 | 1.096627 |
| C15 | H45 | 1.086502 |
| C15 | C16 | 1.461638 |
| C16 | C17 | 1.496776 |
| C16 | C18 | 1.347343 |
| C17 | H47 | 1.091760 |
| C17 | H46 | 1.082438 |
| C17 | H48 | 1.091549 |
| C18 | H49 | 1.083752 |
| C18 | C19 | 1.471770 |
| C20 | C21 | 1.516202 |
| C20 | C22 | 1.518748 |
| C20 | H50 | 1.093227 |
| C21 | H52 | 1.090804 |
| C21 | H53 | 1.090091 |
| C21 | H51 | 1.089834 |
| C22 | H56 | 1.090614 |
| C22 | H54 | 1.088663 |
| C22 | H55 | 1.090964 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26976961 | Eh |
| Nuclear Repulsion | 1729.54000132 | Eh |
| Electronic Energy | -2699.80977094 | Eh |
| One Electron Energy | -4750.98338872 | Eh |
| Two Electron Energy | 2051.17361778 | Eh |
| Potential Energy | -1935.91491220 | Eh |
| Kinetic Energy | 965.64514259 | Eh |
| Virial Ratio | 2.00478916 | |
| Dispersion correction | -0.023540563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.24401 | 24.52986 | -0.71415 |
| y | 4.80681 | -4.84991 | -0.04310 |
| z | 5.76536 | -4.92114 | 0.84422 |
| μ [Debye] | 2.81277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26976961 | Eh |
| Final Single Point Energy | -970.29331018 | |
| Nuclear Repulsion | 1729.54000132 | Eh |
| Dispersion correction | -0.023540563 | Eh |
Report data
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