GENERAL INFO
| Title: | Methoprene_CONF630_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349747 |
| 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 | 1.397575 |
| O1 | C7 | 1.422696 |
| O2 | C19 | 1.337900 |
| O2 | C20 | 1.435020 |
| O3 | C19 | 1.205962 |
| C4 | H24 | 1.092326 |
| C4 | H23 | 1.094569 |
| C4 | C6 | 1.525024 |
| C4 | C5 | 1.524647 |
| C5 | H25 | 1.095021 |
| C5 | C7 | 1.535285 |
| C5 | H26 | 1.094648 |
| C6 | H28 | 1.095462 |
| C6 | C8 | 1.529869 |
| C6 | H27 | 1.096269 |
| C7 | C10 | 1.529393 |
| C7 | C11 | 1.529001 |
| C8 | H29 | 1.098013 |
| C8 | C12 | 1.524429 |
| C8 | C9 | 1.536184 |
| C9 | C13 | 1.491334 |
| C9 | H31 | 1.096205 |
| C9 | H30 | 1.094570 |
| C10 | H32 | 1.091102 |
| C10 | H33 | 1.091001 |
| C10 | H34 | 1.089875 |
| C11 | H37 | 1.091127 |
| C11 | H35 | 1.091495 |
| C11 | H36 | 1.089561 |
| C12 | H38 | 1.090175 |
| C12 | H39 | 1.089642 |
| C12 | H40 | 1.092779 |
| C13 | C15 | 1.335067 |
| C13 | H41 | 1.086650 |
| C14 | H44 | 1.096540 |
| C14 | H43 | 1.089940 |
| C14 | H42 | 1.096093 |
| C15 | H45 | 1.086428 |
| C15 | C16 | 1.461471 |
| C16 | C18 | 1.347338 |
| C16 | C17 | 1.496776 |
| C17 | H46 | 1.082359 |
| C17 | H48 | 1.091630 |
| C17 | H47 | 1.091532 |
| C18 | H49 | 1.083806 |
| C18 | C19 | 1.471830 |
| C20 | C22 | 1.518505 |
| C20 | H50 | 1.093143 |
| C20 | C21 | 1.516307 |
| C21 | H53 | 1.090809 |
| C21 | H52 | 1.089769 |
| C21 | H51 | 1.089975 |
| C22 | H56 | 1.090588 |
| C22 | H54 | 1.088725 |
| C22 | H55 | 1.090968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26880761 | Eh |
| Nuclear Repulsion | 1704.44335039 | Eh |
| Electronic Energy | -2674.71215799 | Eh |
| One Electron Energy | -4700.78544433 | Eh |
| Two Electron Energy | 2026.07328634 | Eh |
| Potential Energy | -1935.91143825 | Eh |
| Kinetic Energy | 965.64263064 | Eh |
| Virial Ratio | 2.00479078 | |
| Dispersion correction | -0.023094507 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.46457 | 24.90522 | -0.55936 |
| y | 8.94256 | -8.66604 | 0.27652 |
| z | 5.46634 | -5.33458 | 0.13176 |
| μ [Debye] | 1.62099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26880761 | Eh |
| Final Single Point Energy | -970.29190211 | |
| Nuclear Repulsion | 1704.44335039 | Eh |
| Dispersion correction | -0.023094507 | Eh |
Report data
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