GENERAL INFO
| Title: | Acequinocyl_CONF339_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345332 |
| 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 | 1.360766 |
| O1 | C27 | 1.361458 |
| O2 | C18 | 1.209512 |
| O3 | C22 | 1.208312 |
| O4 | C27 | 1.192341 |
| C5 | C7 | 1.529560 |
| C5 | H29 | 1.093215 |
| C5 | C6 | 1.531925 |
| C5 | H30 | 1.094520 |
| C6 | H32 | 1.096119 |
| C6 | C8 | 1.527421 |
| C6 | H31 | 1.094577 |
| C7 | H34 | 1.095418 |
| C7 | H33 | 1.094286 |
| C7 | C9 | 1.525871 |
| C8 | H36 | 1.093827 |
| C8 | H35 | 1.093302 |
| C8 | C10 | 1.524677 |
| C9 | C11 | 1.523124 |
| C9 | H38 | 1.090563 |
| C9 | H37 | 1.093642 |
| C10 | C12 | 1.524687 |
| C10 | H39 | 1.094948 |
| C10 | H40 | 1.096057 |
| C11 | H41 | 1.094169 |
| C11 | C13 | 1.536256 |
| C11 | H42 | 1.092270 |
| C12 | C14 | 1.525416 |
| C12 | H43 | 1.095148 |
| C12 | H44 | 1.096006 |
| C13 | H45 | 1.090549 |
| C13 | H46 | 1.090385 |
| C13 | C15 | 1.497682 |
| C14 | C16 | 1.524017 |
| C14 | H47 | 1.096110 |
| C14 | H48 | 1.093665 |
| C15 | C17 | 1.339087 |
| C15 | C18 | 1.486902 |
| C16 | H50 | 1.093711 |
| C16 | C21 | 1.521569 |
| C16 | H49 | 1.094524 |
| C17 | C22 | 1.484154 |
| C18 | C19 | 1.486349 |
| C19 | C20 | 1.394183 |
| C19 | C23 | 1.389133 |
| C20 | C22 | 1.476636 |
| C20 | C24 | 1.388530 |
| C21 | H52 | 1.091130 |
| C21 | H53 | 1.090728 |
| C21 | H51 | 1.091346 |
| C23 | C25 | 1.385193 |
| C23 | H54 | 1.081322 |
| C24 | C26 | 1.384324 |
| C24 | H55 | 1.081552 |
| C25 | C26 | 1.388646 |
| C25 | H56 | 1.081702 |
| C26 | H57 | 1.081737 |
| C27 | C28 | 1.495196 |
| C28 | H58 | 1.085593 |
| C28 | H60 | 1.088708 |
| C28 | H59 | 1.090814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86903876 | Eh |
| Nuclear Repulsion | 2847.49782100 | Eh |
| Electronic Energy | -4082.36685976 | Eh |
| One Electron Energy | -7340.99953290 | Eh |
| Two Electron Energy | 3258.63267314 | Eh |
| Potential Energy | -2464.22163399 | Eh |
| Kinetic Energy | 1229.35259523 | Eh |
| Virial Ratio | 2.00448728 | |
| Dispersion correction | -0.037476396 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.74052 | 3.75155 | 0.01103 |
| y | -25.53613 | 25.75160 | 0.21547 |
| z | -19.11088 | 19.43523 | 0.32436 |
| μ [Debye] | 0.99018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86903876 | Eh |
| Final Single Point Energy | -1234.90651516 | |
| Nuclear Repulsion | 2847.497821 | Eh |
| Dispersion correction | -0.037476396 | Eh |
Report data
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