GENERAL INFO
| Title: | Acequinocyl_CONF337_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345333 |
| 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 | 1.366301 |
| O1 | C17 | 1.359025 |
| O2 | C18 | 1.210300 |
| O3 | C22 | 1.208864 |
| O4 | C27 | 1.190523 |
| C5 | H30 | 1.095031 |
| C5 | H29 | 1.094577 |
| C5 | C7 | 1.524283 |
| C5 | C6 | 1.526265 |
| C6 | C8 | 1.525098 |
| C6 | H32 | 1.094364 |
| C6 | H31 | 1.095726 |
| C7 | C9 | 1.528913 |
| C7 | H34 | 1.089964 |
| C7 | H33 | 1.095023 |
| C8 | C10 | 1.524165 |
| C8 | H36 | 1.096318 |
| C8 | H35 | 1.094499 |
| C9 | H38 | 1.094831 |
| C9 | C11 | 1.528369 |
| C9 | H37 | 1.094622 |
| C10 | H40 | 1.094655 |
| C10 | C12 | 1.526574 |
| C10 | H39 | 1.094651 |
| C11 | H41 | 1.090650 |
| C11 | H42 | 1.092916 |
| C11 | C13 | 1.535538 |
| C12 | H44 | 1.094936 |
| C12 | H43 | 1.094572 |
| C12 | C14 | 1.526276 |
| C13 | H46 | 1.090191 |
| C13 | C15 | 1.496836 |
| C13 | H45 | 1.092321 |
| C14 | H48 | 1.095199 |
| C14 | H47 | 1.092775 |
| C14 | C16 | 1.523956 |
| C15 | C17 | 1.339037 |
| C15 | C18 | 1.485783 |
| C16 | H49 | 1.093905 |
| C16 | C21 | 1.522431 |
| C16 | H50 | 1.094683 |
| C17 | C22 | 1.484965 |
| C18 | C19 | 1.485892 |
| C19 | C23 | 1.389021 |
| C19 | C20 | 1.393348 |
| C20 | C22 | 1.475441 |
| C20 | C24 | 1.388858 |
| C21 | H53 | 1.091353 |
| C21 | H51 | 1.090449 |
| C21 | H52 | 1.091368 |
| C23 | H54 | 1.081390 |
| C23 | C25 | 1.384976 |
| C24 | H55 | 1.081408 |
| C24 | C26 | 1.384373 |
| C25 | H56 | 1.081784 |
| C25 | C26 | 1.388972 |
| C26 | H57 | 1.081690 |
| C27 | C28 | 1.494881 |
| C28 | H60 | 1.085743 |
| C28 | H58 | 1.089227 |
| C28 | H59 | 1.091166 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86972311 | Eh |
| Nuclear Repulsion | 2833.40780135 | Eh |
| Electronic Energy | -4068.27752445 | Eh |
| One Electron Energy | -7312.42628274 | Eh |
| Two Electron Energy | 3244.14875828 | Eh |
| Potential Energy | -2464.22482793 | Eh |
| Kinetic Energy | 1229.35510483 | Eh |
| Virial Ratio | 2.00448578 | |
| Dispersion correction | -0.036785711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.25043 | 19.90811 | -0.34232 |
| y | 3.52796 | -3.31274 | 0.21522 |
| z | -30.57430 | 30.05151 | -0.52279 |
| μ [Debye] | 1.67992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86972311 | Eh |
| Final Single Point Energy | -1234.90650882 | |
| Nuclear Repulsion | 2833.40780135 | Eh |
| Dispersion correction | -0.036785711 | Eh |
Report data
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