GENERAL INFO
| Title: | Acequinocyl_CONF240_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345364 |
| 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 | 1.360214 |
| O1 | C27 | 1.363486 |
| O2 | C18 | 1.210061 |
| O3 | C22 | 1.207372 |
| O4 | C27 | 1.192179 |
| C5 | C7 | 1.523425 |
| C5 | H30 | 1.094305 |
| C5 | C6 | 1.523429 |
| C5 | H29 | 1.095000 |
| C6 | H31 | 1.095261 |
| C6 | C8 | 1.522900 |
| C6 | H32 | 1.096343 |
| C7 | H34 | 1.095809 |
| C7 | C9 | 1.524366 |
| C7 | H33 | 1.095064 |
| C8 | H35 | 1.095092 |
| C8 | H36 | 1.095822 |
| C8 | C10 | 1.523144 |
| C9 | H38 | 1.094465 |
| C9 | H37 | 1.093996 |
| C9 | C11 | 1.524776 |
| C10 | C12 | 1.523171 |
| C10 | H39 | 1.095986 |
| C10 | H40 | 1.095416 |
| C11 | H41 | 1.094040 |
| C11 | C13 | 1.536854 |
| C11 | H42 | 1.091001 |
| C12 | H43 | 1.095635 |
| C12 | C14 | 1.523191 |
| C12 | H44 | 1.095494 |
| C13 | C15 | 1.497927 |
| C13 | H46 | 1.091547 |
| C13 | H45 | 1.089415 |
| C14 | C16 | 1.523419 |
| C14 | H47 | 1.095823 |
| C14 | H48 | 1.095590 |
| C15 | C17 | 1.340060 |
| C15 | C18 | 1.488455 |
| C16 | H50 | 1.094357 |
| C16 | C21 | 1.522015 |
| C16 | H49 | 1.094290 |
| C17 | C22 | 1.488667 |
| C18 | C19 | 1.485548 |
| C19 | C23 | 1.389556 |
| C19 | C20 | 1.393407 |
| C20 | C24 | 1.389439 |
| C20 | C22 | 1.477071 |
| C21 | H53 | 1.091353 |
| C21 | H51 | 1.090162 |
| C21 | H52 | 1.091343 |
| C23 | H54 | 1.081295 |
| C23 | C25 | 1.384530 |
| C24 | H55 | 1.081472 |
| C24 | C26 | 1.384430 |
| C25 | H56 | 1.081896 |
| C25 | C26 | 1.389311 |
| C26 | H57 | 1.081673 |
| C27 | C28 | 1.495546 |
| C28 | H60 | 1.086172 |
| C28 | H59 | 1.091069 |
| C28 | H58 | 1.089329 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87611416 | Eh |
| Nuclear Repulsion | 2549.38011824 | Eh |
| Electronic Energy | -3784.25623240 | Eh |
| One Electron Energy | -6744.30501903 | Eh |
| Two Electron Energy | 2960.04878663 | Eh |
| Potential Energy | -2464.20770434 | Eh |
| Kinetic Energy | 1229.33159018 | Eh |
| Virial Ratio | 2.00451019 | |
| Dispersion correction | -0.029643633 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.96976 | 42.06499 | 0.09523 |
| y | -44.06656 | 43.97863 | -0.08793 |
| z | 51.01283 | -51.23084 | -0.21801 |
| μ [Debye] | 0.64467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87611416 | Eh |
| Final Single Point Energy | -1234.90575779 | |
| Nuclear Repulsion | 2549.38011824 | Eh |
| Dispersion correction | -0.029643633 | Eh |
Report data
This HTML file
