GENERAL INFO
| Title: | Flucycloxuron_Z_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343725 |
| 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 | 1.732075 |
| F2 | C30 | 1.333750 |
| F3 | C31 | 1.336025 |
| O4 | N7 | 1.363274 |
| O4 | C20 | 1.415922 |
| O5 | C27 | 1.214667 |
| O6 | C29 | 1.216014 |
| N7 | C13 | 1.275260 |
| N8 | C24 | 1.399420 |
| N8 | H50 | 1.015991 |
| N8 | C27 | 1.345775 |
| N9 | H51 | 1.012793 |
| N9 | C29 | 1.360031 |
| N9 | C27 | 1.405529 |
| C10 | C12 | 1.496690 |
| C10 | H35 | 1.085575 |
| C10 | C11 | 1.503507 |
| C10 | C13 | 1.486684 |
| C11 | C12 | 1.493009 |
| C11 | H37 | 1.082370 |
| C11 | H36 | 1.082984 |
| C12 | H39 | 1.082797 |
| C12 | H38 | 1.082263 |
| C13 | C14 | 1.476815 |
| C14 | C16 | 1.395041 |
| C14 | C15 | 1.393927 |
| C15 | C17 | 1.385549 |
| C15 | H40 | 1.082224 |
| C16 | C18 | 1.384420 |
| C16 | H41 | 1.082032 |
| C17 | H42 | 1.081653 |
| C17 | C19 | 1.385548 |
| C18 | C19 | 1.386572 |
| C18 | H43 | 1.081623 |
| C20 | C21 | 1.502461 |
| C20 | H45 | 1.094683 |
| C20 | H44 | 1.092446 |
| C21 | C22 | 1.389229 |
| C21 | C23 | 1.390353 |
| C22 | C25 | 1.383432 |
| C22 | H46 | 1.083658 |
| C23 | C26 | 1.386576 |
| C23 | H47 | 1.083473 |
| C24 | C25 | 1.395229 |
| C24 | C26 | 1.395340 |
| C25 | H48 | 1.083694 |
| C26 | H49 | 1.077519 |
| C28 | C29 | 1.491389 |
| C28 | C30 | 1.390791 |
| C28 | C31 | 1.389266 |
| C30 | C32 | 1.378296 |
| C31 | C33 | 1.378804 |
| C32 | C34 | 1.387143 |
| C32 | H52 | 1.081418 |
| C33 | C34 | 1.386040 |
| C33 | H53 | 1.081696 |
| C34 | H54 | 1.081375 |
Solvation input
| CPCM Dielectric | -0.04038127Eh |
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 | -2014.66635715 | Eh |
| Nuclear Repulsion | 3302.78106635 | Eh |
| Electronic Energy | -5317.44742350 | Eh |
| One Electron Energy | -9325.57674973 | Eh |
| Two Electron Energy | 4008.12932622 | Eh |
| Potential Energy | -4022.31629029 | Eh |
| Kinetic Energy | 2007.64993314 | Eh |
| Virial Ratio | 2.00349484 | |
| Dispersion correction | -0.025443336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.69575 | -25.82086 | -2.12511 |
| y | -19.89493 | 19.99033 | 0.09540 |
| z | -9.47323 | 8.98040 | -0.49283 |
| μ [Debye] | 5.55024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66635715 | Eh |
| Final Single Point Energy | -2014.69180049 | |
| CPCM Dielectric | -0.04038127 | Eh |
| Nuclear Repulsion | 3302.78106635 | Eh |
| Dispersion correction | -0.025443336 | Eh |
Report data
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