GENERAL INFO
| Title: | Acequinocyl_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345307 |
| 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 | 1.358608 |
| O1 | C27 | 1.364974 |
| O2 | C18 | 1.209920 |
| O3 | C22 | 1.208000 |
| O4 | C27 | 1.191773 |
| C5 | H30 | 1.093812 |
| C5 | C6 | 1.525820 |
| C5 | C7 | 1.529237 |
| C5 | H29 | 1.095756 |
| C6 | H31 | 1.093092 |
| C6 | H32 | 1.095405 |
| C6 | C8 | 1.524043 |
| C7 | H34 | 1.092986 |
| C7 | H33 | 1.093789 |
| C7 | C9 | 1.528570 |
| C8 | H36 | 1.094277 |
| C8 | C10 | 1.527836 |
| C8 | H35 | 1.095591 |
| C9 | H37 | 1.093808 |
| C9 | H38 | 1.091253 |
| C9 | C11 | 1.523834 |
| C10 | H40 | 1.096037 |
| C10 | H39 | 1.094594 |
| C10 | C12 | 1.525731 |
| C11 | H41 | 1.091683 |
| C11 | H42 | 1.093682 |
| C11 | C13 | 1.539780 |
| C12 | H43 | 1.095421 |
| C12 | H44 | 1.094474 |
| C12 | C14 | 1.522863 |
| C13 | H46 | 1.088287 |
| C13 | H45 | 1.093249 |
| C13 | C15 | 1.502942 |
| C14 | C16 | 1.523591 |
| C14 | H47 | 1.095682 |
| C14 | H48 | 1.095229 |
| C15 | C17 | 1.339594 |
| C15 | C18 | 1.490169 |
| C16 | H49 | 1.093928 |
| C16 | H50 | 1.094333 |
| C16 | C21 | 1.521839 |
| C17 | C22 | 1.487630 |
| C18 | C19 | 1.486228 |
| C19 | C23 | 1.389308 |
| C19 | C20 | 1.392875 |
| C20 | C24 | 1.389183 |
| C20 | C22 | 1.475650 |
| C21 | H51 | 1.092393 |
| C21 | H53 | 1.091395 |
| C21 | H52 | 1.090203 |
| C23 | C25 | 1.384938 |
| C23 | H54 | 1.081197 |
| C24 | H55 | 1.081698 |
| C24 | C26 | 1.384242 |
| C25 | H56 | 1.081806 |
| C25 | C26 | 1.389068 |
| C26 | H57 | 1.081829 |
| C27 | C28 | 1.494629 |
| C28 | H58 | 1.089285 |
| C28 | H59 | 1.090829 |
| C28 | H60 | 1.085653 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86996159 | Eh |
| Nuclear Repulsion | 2860.38748734 | Eh |
| Electronic Energy | -4095.25744893 | Eh |
| One Electron Energy | -7366.67806192 | Eh |
| Two Electron Energy | 3271.42061299 | Eh |
| Potential Energy | -2464.20676466 | Eh |
| Kinetic Energy | 1229.33680307 | Eh |
| Virial Ratio | 2.00450093 | |
| Dispersion correction | -0.038501887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.03723 | 14.13339 | 0.09616 |
| y | -7.67610 | 7.64810 | -0.02800 |
| z | 24.61020 | -24.98173 | -0.37153 |
| μ [Debye] | 0.97806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86996159 | Eh |
| Final Single Point Energy | -1234.90846347 | |
| Nuclear Repulsion | 2860.38748734 | Eh |
| Dispersion correction | -0.038501887 | Eh |
Report data
This HTML file
