GENERAL INFO
| Title: | Acequinocyl_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345406 |
| 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 | 1.359297 |
| O1 | C27 | 1.362149 |
| O2 | C18 | 1.209858 |
| O3 | C22 | 1.207707 |
| O4 | C27 | 1.192184 |
| C5 | H29 | 1.094311 |
| C5 | H30 | 1.093675 |
| C5 | C6 | 1.527430 |
| C5 | C7 | 1.529843 |
| C6 | H31 | 1.094278 |
| C6 | H32 | 1.094817 |
| C6 | C8 | 1.524381 |
| C7 | C9 | 1.525789 |
| C7 | H33 | 1.093321 |
| C7 | H34 | 1.094554 |
| C8 | C10 | 1.526034 |
| C8 | H36 | 1.095265 |
| C8 | H35 | 1.094296 |
| C9 | H37 | 1.094898 |
| C9 | H38 | 1.092106 |
| C9 | C11 | 1.521311 |
| C10 | H39 | 1.093629 |
| C10 | H40 | 1.096058 |
| C10 | C12 | 1.526619 |
| C11 | H41 | 1.093829 |
| C11 | C13 | 1.535070 |
| C11 | H42 | 1.091261 |
| C12 | H44 | 1.093760 |
| C12 | C14 | 1.527510 |
| C12 | H43 | 1.094860 |
| C13 | H46 | 1.091407 |
| C13 | C15 | 1.497698 |
| C13 | H45 | 1.090385 |
| C14 | H48 | 1.094329 |
| C14 | H47 | 1.095153 |
| C14 | C16 | 1.527271 |
| C15 | C18 | 1.487957 |
| C15 | C17 | 1.340426 |
| C16 | H50 | 1.093408 |
| C16 | C21 | 1.523042 |
| C16 | H49 | 1.093440 |
| C17 | C22 | 1.488144 |
| C18 | C19 | 1.485416 |
| C19 | C23 | 1.389178 |
| C19 | C20 | 1.393427 |
| C20 | C22 | 1.476553 |
| C20 | C24 | 1.389019 |
| C21 | H52 | 1.091719 |
| C21 | H51 | 1.090428 |
| C21 | H53 | 1.089438 |
| C23 | C25 | 1.384767 |
| C23 | H54 | 1.081256 |
| C24 | C26 | 1.384422 |
| C24 | H55 | 1.081422 |
| C25 | H56 | 1.081766 |
| C25 | C26 | 1.388944 |
| C26 | H57 | 1.081715 |
| C27 | C28 | 1.494872 |
| C28 | H59 | 1.088922 |
| C28 | H60 | 1.090268 |
| C28 | H58 | 1.085299 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87086222 | Eh |
| Nuclear Repulsion | 2860.19772189 | Eh |
| Electronic Energy | -4095.06858411 | Eh |
| One Electron Energy | -7366.46748791 | Eh |
| Two Electron Energy | 3271.39890381 | Eh |
| Potential Energy | -2464.21348521 | Eh |
| Kinetic Energy | 1229.34262298 | Eh |
| Virial Ratio | 2.00449691 | |
| Dispersion correction | -0.038103080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.19768 | 10.31628 | 0.11860 |
| y | -11.54305 | 11.56573 | 0.02268 |
| z | 29.61035 | -30.04666 | -0.43631 |
| μ [Debye] | 1.15070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87086222 | Eh |
| Final Single Point Energy | -1234.9089653 | |
| Nuclear Repulsion | 2860.19772189 | Eh |
| Dispersion correction | -0.038103080 | Eh |
Report data
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