GENERAL INFO
| Title: | Methoprene_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349857 |
| 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 | 1.399929 |
| O1 | C7 | 1.419191 |
| O2 | C19 | 1.337563 |
| O2 | C20 | 1.434570 |
| O3 | C19 | 1.207804 |
| C4 | H23 | 1.089095 |
| C4 | H24 | 1.094773 |
| C4 | C5 | 1.524682 |
| C4 | C6 | 1.526355 |
| C5 | C7 | 1.534262 |
| C5 | H25 | 1.095318 |
| C5 | H26 | 1.095043 |
| C6 | H28 | 1.096499 |
| C6 | H27 | 1.095491 |
| C6 | C8 | 1.535327 |
| C7 | C10 | 1.530369 |
| C7 | C11 | 1.530438 |
| C8 | C12 | 1.525443 |
| C8 | H29 | 1.097380 |
| C8 | C9 | 1.540471 |
| C9 | H30 | 1.095998 |
| C9 | C13 | 1.489997 |
| C9 | H31 | 1.094782 |
| C10 | H32 | 1.091209 |
| C10 | H34 | 1.090953 |
| C10 | H33 | 1.090596 |
| C11 | H35 | 1.090504 |
| C11 | H37 | 1.091349 |
| C11 | H36 | 1.091179 |
| C12 | H38 | 1.090693 |
| C12 | H39 | 1.092493 |
| C12 | H40 | 1.091391 |
| C13 | H41 | 1.086239 |
| C13 | C15 | 1.335417 |
| C14 | H44 | 1.096142 |
| C14 | H43 | 1.089660 |
| C14 | H42 | 1.096590 |
| C15 | C16 | 1.460531 |
| C15 | H45 | 1.086374 |
| C16 | C18 | 1.347830 |
| C16 | C17 | 1.496081 |
| C17 | H47 | 1.091162 |
| C17 | H46 | 1.082488 |
| C17 | H48 | 1.092155 |
| C18 | H49 | 1.083728 |
| C18 | C19 | 1.468702 |
| C20 | C21 | 1.519387 |
| C20 | H50 | 1.093253 |
| C20 | C22 | 1.515878 |
| C21 | H53 | 1.090717 |
| C21 | H52 | 1.091127 |
| C21 | H51 | 1.088614 |
| C22 | H56 | 1.090048 |
| C22 | H55 | 1.090980 |
| C22 | H54 | 1.089922 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26755688 | Eh |
| Nuclear Repulsion | 1924.75696207 | Eh |
| Electronic Energy | -2895.02451896 | Eh |
| One Electron Energy | -5142.03807071 | Eh |
| Two Electron Energy | 2247.01355175 | Eh |
| Potential Energy | -1935.90469044 | Eh |
| Kinetic Energy | 965.63713356 | Eh |
| Virial Ratio | 2.00479520 | |
| Dispersion correction | -0.028049416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.29241 | 14.77866 | -0.51375 |
| y | 8.62110 | -8.44437 | 0.17673 |
| z | 4.02739 | -3.65744 | 0.36994 |
| μ [Debye] | 1.67070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26755688 | Eh |
| Final Single Point Energy | -970.2956063 | |
| Nuclear Repulsion | 1924.75696207 | Eh |
| Dispersion correction | -0.028049416 | Eh |
Report data
This HTML file
