GENERAL INFO
| Title: | Acequinocyl_CONF119_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345401 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.360252 |
| O1 | C27 | 1.361166 |
| O2 | C18 | 1.209462 |
| O3 | C22 | 1.208362 |
| O4 | C27 | 1.191957 |
| C5 | H30 | 1.094902 |
| C5 | H29 | 1.093261 |
| C5 | C7 | 1.523622 |
| C5 | C6 | 1.526587 |
| C6 | C8 | 1.526175 |
| C6 | H32 | 1.094368 |
| C6 | H31 | 1.095876 |
| C7 | C9 | 1.528194 |
| C7 | H34 | 1.090379 |
| C7 | H33 | 1.094455 |
| C8 | C10 | 1.524145 |
| C8 | H35 | 1.095283 |
| C8 | H36 | 1.093666 |
| C9 | H37 | 1.093368 |
| C9 | H38 | 1.094426 |
| C9 | C11 | 1.530408 |
| C10 | C12 | 1.526655 |
| C10 | H40 | 1.094627 |
| C10 | H39 | 1.095314 |
| C11 | H41 | 1.092750 |
| C11 | H42 | 1.092850 |
| C11 | C13 | 1.537816 |
| C12 | H43 | 1.094729 |
| C12 | H44 | 1.094011 |
| C12 | C14 | 1.528322 |
| C13 | C15 | 1.496596 |
| C13 | H46 | 1.090240 |
| C13 | H45 | 1.091014 |
| C14 | C16 | 1.526488 |
| C14 | H48 | 1.092965 |
| C14 | H47 | 1.095481 |
| C15 | C17 | 1.339424 |
| C15 | C18 | 1.488709 |
| C16 | H50 | 1.092898 |
| C16 | H49 | 1.093580 |
| C16 | C21 | 1.522349 |
| C17 | C22 | 1.483636 |
| C18 | C19 | 1.485864 |
| C19 | C23 | 1.389086 |
| C19 | C20 | 1.393746 |
| C20 | C22 | 1.476820 |
| C20 | C24 | 1.388713 |
| C21 | H53 | 1.090868 |
| C21 | H52 | 1.090362 |
| C21 | H51 | 1.091840 |
| C23 | H54 | 1.081287 |
| C23 | C25 | 1.384932 |
| C24 | C26 | 1.384258 |
| C24 | H55 | 1.081299 |
| C25 | H56 | 1.081774 |
| C25 | C26 | 1.389073 |
| C26 | H57 | 1.081752 |
| C27 | C28 | 1.494985 |
| C28 | H59 | 1.089010 |
| C28 | H60 | 1.090947 |
| C28 | H58 | 1.085732 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86897333 | Eh |
| Nuclear Repulsion | 2844.66886626 | Eh |
| Electronic Energy | -4079.53783958 | Eh |
| One Electron Energy | -7335.36784150 | Eh |
| Two Electron Energy | 3255.83000192 | Eh |
| Potential Energy | -2464.21633151 | Eh |
| Kinetic Energy | 1229.34735819 | Eh |
| Virial Ratio | 2.00449150 | |
| Dispersion correction | -0.037619675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.55184 | 18.67497 | 0.12313 |
| y | -11.81410 | 11.79630 | -0.01780 |
| z | 28.35876 | -28.72402 | -0.36526 |
| μ [Debye] | 0.98079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86897333 | Eh |
| Final Single Point Energy | -1234.906593 | |
| Nuclear Repulsion | 2844.66886626 | Eh |
| Dispersion correction | -0.037619675 | Eh |
Report data
This HTML file
