GENERAL INFO
| Title: | Acequinocyl_CONF229_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345368 |
| 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 | C27 | 1.361878 |
| O1 | C17 | 1.359852 |
| O2 | C18 | 1.209947 |
| O3 | C22 | 1.207544 |
| O4 | C27 | 1.191752 |
| C5 | H30 | 1.094567 |
| C5 | C6 | 1.527741 |
| C5 | H29 | 1.094337 |
| C5 | C7 | 1.528599 |
| C6 | H32 | 1.092769 |
| C6 | C8 | 1.525701 |
| C6 | H31 | 1.094377 |
| C7 | H33 | 1.094547 |
| C7 | H34 | 1.094402 |
| C7 | C9 | 1.523350 |
| C8 | H36 | 1.095121 |
| C8 | C10 | 1.527746 |
| C8 | H35 | 1.094449 |
| C9 | H37 | 1.095927 |
| C9 | H38 | 1.092743 |
| C9 | C11 | 1.520640 |
| C10 | C12 | 1.526268 |
| C10 | H39 | 1.096130 |
| C10 | H40 | 1.093861 |
| C11 | C13 | 1.534869 |
| C11 | H42 | 1.091487 |
| C11 | H41 | 1.093807 |
| C12 | H43 | 1.093082 |
| C12 | C14 | 1.526180 |
| C12 | H44 | 1.095836 |
| C13 | C15 | 1.498455 |
| C13 | H45 | 1.090019 |
| C13 | H46 | 1.092149 |
| C14 | C16 | 1.526906 |
| C14 | H47 | 1.094490 |
| C14 | H48 | 1.094278 |
| C15 | C18 | 1.486991 |
| C15 | C17 | 1.340116 |
| C16 | C21 | 1.522637 |
| C16 | H50 | 1.093566 |
| C16 | H49 | 1.093630 |
| C17 | C22 | 1.487431 |
| C18 | C19 | 1.485982 |
| C19 | C23 | 1.389507 |
| C19 | C20 | 1.392927 |
| C20 | C24 | 1.389635 |
| C20 | C22 | 1.477126 |
| C21 | H52 | 1.090770 |
| C21 | H53 | 1.091268 |
| C21 | H51 | 1.090535 |
| C23 | H54 | 1.081238 |
| C23 | C25 | 1.384533 |
| C24 | C26 | 1.383966 |
| C24 | H55 | 1.081482 |
| C25 | H56 | 1.081805 |
| C25 | C26 | 1.389196 |
| C26 | H57 | 1.081739 |
| C27 | C28 | 1.495462 |
| C28 | H60 | 1.085660 |
| C28 | H58 | 1.089354 |
| C28 | H59 | 1.090802 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87116161 | Eh |
| Nuclear Repulsion | 2827.12764686 | Eh |
| Electronic Energy | -4061.99880847 | Eh |
| One Electron Energy | -7300.26563764 | Eh |
| Two Electron Energy | 3238.26682918 | Eh |
| Potential Energy | -2464.21936420 | Eh |
| Kinetic Energy | 1229.34820259 | Eh |
| Virial Ratio | 2.00449259 | |
| Dispersion correction | -0.036661312 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.12343 | 11.27493 | 0.15150 |
| y | -5.51504 | 5.50804 | -0.00700 |
| z | 34.18049 | -34.70218 | -0.52169 |
| μ [Debye] | 1.38092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87116161 | Eh |
| Final Single Point Energy | -1234.90782292 | |
| Nuclear Repulsion | 2827.12764686 | Eh |
| Dispersion correction | -0.036661312 | Eh |
Report data
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