GENERAL INFO
| Title: | Acequinocyl_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345359 |
| 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 | 1.360364 |
| O1 | C27 | 1.360949 |
| O2 | C18 | 1.209583 |
| O3 | C22 | 1.208558 |
| O4 | C27 | 1.192357 |
| C5 | H30 | 1.094868 |
| C5 | H29 | 1.093899 |
| C5 | C7 | 1.523102 |
| C5 | C6 | 1.526871 |
| C6 | H31 | 1.095694 |
| C6 | H32 | 1.094588 |
| C6 | C8 | 1.526167 |
| C7 | C9 | 1.528425 |
| C7 | H34 | 1.090947 |
| C7 | H33 | 1.094657 |
| C8 | H35 | 1.095697 |
| C8 | C10 | 1.524041 |
| C8 | H36 | 1.093741 |
| C9 | H37 | 1.093350 |
| C9 | H38 | 1.094472 |
| C9 | C11 | 1.530617 |
| C10 | H40 | 1.094721 |
| C10 | C12 | 1.527490 |
| C10 | H39 | 1.094705 |
| C11 | H41 | 1.092868 |
| C11 | H42 | 1.092790 |
| C11 | C13 | 1.537947 |
| C12 | H43 | 1.094939 |
| C12 | H44 | 1.094771 |
| C12 | C14 | 1.526830 |
| C13 | C15 | 1.496837 |
| C13 | H46 | 1.090279 |
| C13 | H45 | 1.090934 |
| C14 | H47 | 1.095557 |
| C14 | C16 | 1.523110 |
| C14 | H48 | 1.092977 |
| C15 | C17 | 1.339310 |
| C15 | C18 | 1.488688 |
| C16 | H49 | 1.094849 |
| C16 | H50 | 1.093026 |
| C16 | C21 | 1.522030 |
| C17 | C22 | 1.484195 |
| C18 | C19 | 1.485821 |
| C19 | C23 | 1.389067 |
| C19 | C20 | 1.394082 |
| C20 | C24 | 1.389045 |
| C20 | C22 | 1.476951 |
| C21 | H53 | 1.091116 |
| C21 | H52 | 1.091562 |
| C21 | H51 | 1.090480 |
| C23 | H54 | 1.081357 |
| C23 | C25 | 1.385114 |
| C24 | C26 | 1.384281 |
| C24 | H55 | 1.081279 |
| C25 | H56 | 1.081799 |
| C25 | C26 | 1.389149 |
| C26 | H57 | 1.081755 |
| C27 | C28 | 1.495246 |
| C28 | H58 | 1.089059 |
| C28 | H59 | 1.091149 |
| C28 | H60 | 1.085733 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86981025 | Eh |
| Nuclear Repulsion | 2867.96351936 | Eh |
| Electronic Energy | -4102.83332961 | Eh |
| One Electron Energy | -7381.97235559 | Eh |
| Two Electron Energy | 3279.13902597 | Eh |
| Potential Energy | -2464.20888757 | Eh |
| Kinetic Energy | 1229.33907731 | Eh |
| Virial Ratio | 2.00449895 | |
| Dispersion correction | -0.038315515 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.71750 | 14.82840 | 0.11090 |
| y | -12.80688 | 12.80711 | 0.00023 |
| z | 26.19139 | -26.49474 | -0.30334 |
| μ [Debye] | 0.82096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86981025 | Eh |
| Final Single Point Energy | -1234.90812577 | |
| Nuclear Repulsion | 2867.96351936 | Eh |
| Dispersion correction | -0.038315515 | Eh |
Report data
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