GENERAL INFO
| Title: | Acequinocyl_CONF292_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345349 |
| 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 | 1.360653 |
| O1 | C27 | 1.362289 |
| O2 | C18 | 1.209522 |
| O3 | C22 | 1.208286 |
| O4 | C27 | 1.192603 |
| C5 | H30 | 1.094388 |
| C5 | C6 | 1.527782 |
| C5 | H29 | 1.094475 |
| C5 | C7 | 1.527185 |
| C6 | H31 | 1.093577 |
| C6 | H32 | 1.094762 |
| C6 | C8 | 1.525488 |
| C7 | H33 | 1.094427 |
| C7 | H34 | 1.094608 |
| C7 | C9 | 1.522286 |
| C8 | C10 | 1.526367 |
| C8 | H35 | 1.094658 |
| C8 | H36 | 1.095003 |
| C9 | H37 | 1.093967 |
| C9 | H38 | 1.094748 |
| C9 | C11 | 1.521961 |
| C10 | C12 | 1.525043 |
| C10 | H40 | 1.096086 |
| C10 | H39 | 1.094281 |
| C11 | H42 | 1.093738 |
| C11 | H41 | 1.092533 |
| C11 | C13 | 1.535611 |
| C12 | C14 | 1.524512 |
| C12 | H43 | 1.094026 |
| C12 | H44 | 1.095158 |
| C13 | C15 | 1.499060 |
| C13 | H46 | 1.089431 |
| C13 | H45 | 1.091504 |
| C14 | H48 | 1.094421 |
| C14 | C16 | 1.526162 |
| C14 | H47 | 1.096051 |
| C15 | C17 | 1.338061 |
| C15 | C18 | 1.488509 |
| C16 | H49 | 1.094980 |
| C16 | H50 | 1.093416 |
| C16 | C21 | 1.522401 |
| C17 | C22 | 1.484739 |
| C18 | C19 | 1.486476 |
| C19 | C23 | 1.389484 |
| C19 | C20 | 1.394053 |
| C20 | C24 | 1.389088 |
| C20 | C22 | 1.476730 |
| C21 | H52 | 1.089947 |
| C21 | H51 | 1.090968 |
| C21 | H53 | 1.091635 |
| C23 | C25 | 1.384851 |
| C23 | H54 | 1.081269 |
| C24 | C26 | 1.384396 |
| C24 | H55 | 1.081136 |
| C25 | H56 | 1.081852 |
| C25 | C26 | 1.389143 |
| C26 | H57 | 1.081751 |
| C27 | C28 | 1.494866 |
| C28 | H58 | 1.089240 |
| C28 | H59 | 1.091015 |
| C28 | H60 | 1.085651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87215071 | Eh |
| Nuclear Repulsion | 2803.62614935 | Eh |
| Electronic Energy | -4038.49830007 | Eh |
| One Electron Energy | -7253.28880338 | Eh |
| Two Electron Energy | 3214.79050332 | Eh |
| Potential Energy | -2464.21805261 | Eh |
| Kinetic Energy | 1229.34590190 | Eh |
| Virial Ratio | 2.00449528 | |
| Dispersion correction | -0.034705417 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91055 | 12.99133 | 0.08078 |
| y | -9.92512 | 9.90505 | -0.02007 |
| z | 32.38534 | -32.83281 | -0.44747 |
| μ [Debye] | 1.15688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87215071 | Eh |
| Final Single Point Energy | -1234.90685613 | |
| Nuclear Repulsion | 2803.62614935 | Eh |
| Dispersion correction | -0.034705417 | Eh |
Report data
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