GENERAL INFO
| Title: | Flucycloxuron_E_CONF347_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343972 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732636 |
| F2 | C30 | 1.336291 |
| F3 | C31 | 1.333744 |
| O4 | C20 | 1.421481 |
| O4 | N7 | 1.376826 |
| O5 | C27 | 1.214332 |
| O6 | C29 | 1.215521 |
| N7 | C13 | 1.272905 |
| N8 | C24 | 1.398367 |
| N8 | C27 | 1.346467 |
| N8 | H50 | 1.015614 |
| N9 | C27 | 1.405366 |
| N9 | H51 | 1.012574 |
| N9 | C29 | 1.360151 |
| C10 | C13 | 1.475552 |
| C10 | C12 | 1.506683 |
| C10 | C11 | 1.505387 |
| C10 | H35 | 1.083590 |
| C11 | H37 | 1.082221 |
| C11 | C12 | 1.486925 |
| C11 | H36 | 1.082342 |
| C12 | H38 | 1.082233 |
| C12 | H39 | 1.082901 |
| C13 | C14 | 1.484023 |
| C14 | C16 | 1.391919 |
| C14 | C15 | 1.389588 |
| C15 | C17 | 1.387188 |
| C15 | H40 | 1.082620 |
| C16 | C18 | 1.385604 |
| C16 | H41 | 1.083105 |
| C17 | H42 | 1.081576 |
| C17 | C19 | 1.385127 |
| C18 | C19 | 1.386437 |
| C18 | H43 | 1.081739 |
| C20 | C21 | 1.500124 |
| C20 | H45 | 1.094528 |
| C20 | H44 | 1.091241 |
| C21 | C22 | 1.391236 |
| C21 | C23 | 1.389522 |
| C22 | C25 | 1.382706 |
| C22 | H46 | 1.083308 |
| C23 | C26 | 1.387223 |
| C23 | H47 | 1.084024 |
| C24 | C25 | 1.396970 |
| C24 | C26 | 1.395306 |
| C25 | H48 | 1.084164 |
| C26 | H49 | 1.077288 |
| C28 | C30 | 1.388208 |
| C28 | C31 | 1.389600 |
| C28 | C29 | 1.491360 |
| C30 | C32 | 1.378842 |
| C31 | C33 | 1.378123 |
| C32 | C34 | 1.386418 |
| C32 | H52 | 1.081596 |
| C33 | H53 | 1.081642 |
| C33 | C34 | 1.387302 |
| C34 | H54 | 1.081363 |
Solvation input
| CPCM Dielectric | -0.04091537Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.66411124 | Eh |
| Nuclear Repulsion | 3416.28153538 | Eh |
| Electronic Energy | -5430.94564661 | Eh |
| One Electron Energy | -9552.32570942 | Eh |
| Two Electron Energy | 4121.38006280 | Eh |
| Potential Energy | -4022.32305969 | Eh |
| Kinetic Energy | 2007.65894845 | Eh |
| Virial Ratio | 2.00348922 | |
| Dispersion correction | -0.027540744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.70772 | 28.20312 | 2.49541 |
| y | -6.72402 | 5.30407 | -1.41995 |
| z | 11.57219 | -10.78659 | 0.78560 |
| μ [Debye] | 7.56606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66411124 | Eh |
| Final Single Point Energy | -2014.69165198 | |
| CPCM Dielectric | -0.04091537 | Eh |
| Nuclear Repulsion | 3416.28153538 | Eh |
| Dispersion correction | -0.027540744 | Eh |
Report data
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