GENERAL INFO
| Title: | Acequinocyl_CONF475_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345318 |
| 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 | 1.362911 |
| O1 | C17 | 1.360541 |
| O2 | C18 | 1.210012 |
| O3 | C22 | 1.208054 |
| O4 | C27 | 1.191957 |
| C5 | C7 | 1.522603 |
| C5 | H29 | 1.094872 |
| C5 | H30 | 1.095226 |
| C5 | C6 | 1.527383 |
| C6 | C8 | 1.528947 |
| C6 | H31 | 1.093720 |
| C6 | H32 | 1.094391 |
| C7 | H34 | 1.095125 |
| C7 | H33 | 1.091367 |
| C7 | C9 | 1.525338 |
| C8 | H36 | 1.094645 |
| C8 | H35 | 1.093789 |
| C8 | C10 | 1.525795 |
| C9 | H38 | 1.094109 |
| C9 | H37 | 1.094098 |
| C9 | C11 | 1.529818 |
| C10 | H40 | 1.094675 |
| C10 | H39 | 1.094340 |
| C10 | C12 | 1.523304 |
| C11 | H42 | 1.092963 |
| C11 | C13 | 1.536886 |
| C11 | H41 | 1.093254 |
| C12 | H43 | 1.093577 |
| C12 | H44 | 1.096354 |
| C12 | C14 | 1.523946 |
| C13 | H46 | 1.089886 |
| C13 | C15 | 1.498158 |
| C13 | H45 | 1.091746 |
| C14 | H47 | 1.096249 |
| C14 | H48 | 1.094945 |
| C14 | C16 | 1.525777 |
| C15 | C17 | 1.338984 |
| C15 | C18 | 1.488833 |
| C16 | H50 | 1.093528 |
| C16 | C21 | 1.522872 |
| C16 | H49 | 1.094470 |
| C17 | C22 | 1.484448 |
| C18 | C19 | 1.485477 |
| C19 | C20 | 1.393831 |
| C19 | C23 | 1.389492 |
| C20 | C22 | 1.477610 |
| C20 | C24 | 1.389468 |
| C21 | H51 | 1.091616 |
| C21 | H53 | 1.090087 |
| C21 | H52 | 1.090232 |
| C23 | H54 | 1.081315 |
| C23 | C25 | 1.384307 |
| C24 | C26 | 1.384379 |
| C24 | H55 | 1.081406 |
| C25 | C26 | 1.389034 |
| C25 | H56 | 1.081714 |
| C26 | H57 | 1.081743 |
| C27 | C28 | 1.495137 |
| C28 | H59 | 1.090702 |
| C28 | H58 | 1.088907 |
| C28 | H60 | 1.085470 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86891948 | Eh |
| Nuclear Repulsion | 2798.54486986 | Eh |
| Electronic Energy | -4033.41378934 | Eh |
| One Electron Energy | -7243.01351991 | Eh |
| Two Electron Energy | 3209.59973057 | Eh |
| Potential Energy | -2464.21966011 | Eh |
| Kinetic Energy | 1229.35074063 | Eh |
| Virial Ratio | 2.00448869 | |
| Dispersion correction | -0.036393474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.61897 | 20.73325 | 0.11428 |
| y | 1.62124 | -1.53730 | 0.08395 |
| z | 37.35900 | -37.74883 | -0.38983 |
| μ [Debye] | 1.05439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86891948 | Eh |
| Final Single Point Energy | -1234.90531295 | |
| Nuclear Repulsion | 2798.54486986 | Eh |
| Dispersion correction | -0.036393474 | Eh |
Report data
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