GENERAL INFO
| Title: | Acequinocyl_CONF177_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345381 |
| 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 | 1.359629 |
| O1 | C27 | 1.362761 |
| O2 | C18 | 1.209938 |
| O3 | C22 | 1.207701 |
| O4 | C27 | 1.191935 |
| C5 | H30 | 1.093277 |
| C5 | C7 | 1.528515 |
| C5 | H29 | 1.094221 |
| C5 | C6 | 1.530340 |
| C6 | C8 | 1.526163 |
| C6 | H32 | 1.093603 |
| C6 | H31 | 1.094684 |
| C7 | H34 | 1.093959 |
| C7 | C9 | 1.529604 |
| C7 | H33 | 1.094460 |
| C8 | C10 | 1.527039 |
| C8 | H36 | 1.094328 |
| C8 | H35 | 1.094957 |
| C9 | C11 | 1.524288 |
| C9 | H37 | 1.092824 |
| C9 | H38 | 1.094024 |
| C10 | H39 | 1.094868 |
| C10 | H40 | 1.095995 |
| C10 | C12 | 1.524841 |
| C11 | C13 | 1.534107 |
| C11 | H42 | 1.093140 |
| C11 | H41 | 1.091061 |
| C12 | H44 | 1.094607 |
| C12 | C14 | 1.524757 |
| C12 | H43 | 1.093886 |
| C13 | H45 | 1.091686 |
| C13 | C15 | 1.498182 |
| C13 | H46 | 1.090438 |
| C14 | H47 | 1.095129 |
| C14 | H48 | 1.094653 |
| C14 | C16 | 1.526366 |
| C15 | C17 | 1.340125 |
| C15 | C18 | 1.488390 |
| C16 | H49 | 1.093357 |
| C16 | H50 | 1.094916 |
| C16 | C21 | 1.523426 |
| C17 | C22 | 1.488385 |
| C18 | C19 | 1.485853 |
| C19 | C20 | 1.393151 |
| C19 | C23 | 1.389567 |
| C20 | C22 | 1.477233 |
| C20 | C24 | 1.389722 |
| C21 | H53 | 1.090428 |
| C21 | H52 | 1.090138 |
| C21 | H51 | 1.091609 |
| C23 | H54 | 1.081288 |
| C23 | C25 | 1.384696 |
| C24 | H55 | 1.081403 |
| C24 | C26 | 1.384541 |
| C25 | C26 | 1.389356 |
| C25 | H56 | 1.081833 |
| C26 | H57 | 1.081673 |
| C27 | C28 | 1.494947 |
| C28 | H59 | 1.090768 |
| C28 | H60 | 1.089137 |
| C28 | H58 | 1.085543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87023071 | Eh |
| Nuclear Repulsion | 2819.99157765 | Eh |
| Electronic Energy | -4054.86180835 | Eh |
| One Electron Energy | -7285.86609364 | Eh |
| Two Electron Energy | 3231.00428529 | Eh |
| Potential Energy | -2464.20525498 | Eh |
| Kinetic Energy | 1229.33502427 | Eh |
| Virial Ratio | 2.00450260 | |
| Dispersion correction | -0.036954622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.94282 | 22.17517 | 0.23235 |
| y | -27.44477 | 27.83103 | 0.38626 |
| z | 10.94438 | -11.12041 | -0.17602 |
| μ [Debye] | 1.23001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87023071 | Eh |
| Final Single Point Energy | -1234.90718533 | |
| Nuclear Repulsion | 2819.99157765 | Eh |
| Dispersion correction | -0.036954622 | Eh |
Report data
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