GENERAL INFO
| Title: | Flucycloxuron_Z_CONF360_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343744 |
| 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 | 1.732050 |
| F2 | C30 | 1.336221 |
| F3 | C31 | 1.333666 |
| O4 | N7 | 1.363621 |
| O4 | C20 | 1.410106 |
| O5 | C27 | 1.214800 |
| O6 | C29 | 1.215341 |
| N7 | C13 | 1.275984 |
| N8 | H50 | 1.015526 |
| N8 | C24 | 1.400126 |
| N8 | C27 | 1.344463 |
| N9 | H51 | 1.012061 |
| N9 | C29 | 1.359482 |
| N9 | C27 | 1.405794 |
| C10 | C11 | 1.503081 |
| C10 | H35 | 1.086199 |
| C10 | C12 | 1.496703 |
| C10 | C13 | 1.486381 |
| C11 | H36 | 1.082850 |
| C11 | C12 | 1.492813 |
| C11 | H37 | 1.082371 |
| C12 | H39 | 1.082821 |
| C12 | H38 | 1.082314 |
| C13 | C14 | 1.475938 |
| C14 | C15 | 1.393898 |
| C14 | C16 | 1.394639 |
| C15 | C17 | 1.385221 |
| C15 | H40 | 1.082070 |
| C16 | C18 | 1.384479 |
| C16 | H41 | 1.082005 |
| C17 | H42 | 1.081633 |
| C17 | C19 | 1.385397 |
| C18 | C19 | 1.386426 |
| C18 | H43 | 1.081575 |
| C20 | C21 | 1.505550 |
| C20 | H44 | 1.094628 |
| C20 | H45 | 1.092995 |
| C21 | C23 | 1.389830 |
| C21 | C22 | 1.389622 |
| C22 | C25 | 1.384468 |
| C22 | H46 | 1.081826 |
| C23 | C26 | 1.386238 |
| C23 | H47 | 1.084220 |
| C24 | C25 | 1.394344 |
| C24 | C26 | 1.394959 |
| C25 | H48 | 1.083994 |
| C26 | H49 | 1.077216 |
| C28 | C31 | 1.388755 |
| C28 | C30 | 1.387687 |
| C28 | C29 | 1.491828 |
| C30 | C32 | 1.379015 |
| C31 | C33 | 1.378259 |
| C32 | C34 | 1.386541 |
| C32 | H52 | 1.081544 |
| C33 | H53 | 1.081593 |
| C33 | C34 | 1.387229 |
| C34 | H54 | 1.081388 |
Solvation input
| CPCM Dielectric | -0.04072347Eh |
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 | -2014.66540478 | Eh |
| Nuclear Repulsion | 3248.33278916 | Eh |
| Electronic Energy | -5262.99819394 | Eh |
| One Electron Energy | -9216.47707749 | Eh |
| Two Electron Energy | 3953.47888355 | Eh |
| Potential Energy | -4022.32167783 | Eh |
| Kinetic Energy | 2007.65627304 | Eh |
| Virial Ratio | 2.00349120 | |
| Dispersion correction | -0.024725964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.23780 | -26.31821 | -2.08040 |
| y | -20.87484 | 20.75101 | -0.12383 |
| z | 5.76834 | -4.55735 | 1.21100 |
| μ [Debye] | 6.12670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66540478 | Eh |
| Final Single Point Energy | -2014.69013075 | |
| CPCM Dielectric | -0.04072347 | Eh |
| Nuclear Repulsion | 3248.33278916 | Eh |
| Dispersion correction | -0.024725964 | Eh |
Report data
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