GENERAL INFO
| Title: | Flucycloxuron_Z_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343803 |
| 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 | 1.731689 |
| F2 | C30 | 1.333896 |
| F3 | C31 | 1.336404 |
| O4 | N7 | 1.362974 |
| O4 | C20 | 1.415965 |
| O5 | C27 | 1.214500 |
| O6 | C29 | 1.215602 |
| N7 | C13 | 1.274780 |
| N8 | C24 | 1.399653 |
| N8 | C27 | 1.345166 |
| N8 | H50 | 1.015714 |
| N9 | H51 | 1.013207 |
| N9 | C29 | 1.360301 |
| N9 | C27 | 1.406458 |
| C10 | C13 | 1.486096 |
| C10 | H35 | 1.085304 |
| C10 | C12 | 1.496971 |
| C10 | C11 | 1.503050 |
| C11 | H37 | 1.082104 |
| C11 | H36 | 1.082730 |
| C11 | C12 | 1.492619 |
| C12 | H38 | 1.082134 |
| C12 | H39 | 1.082642 |
| C13 | C14 | 1.476216 |
| C14 | C15 | 1.395034 |
| C14 | C16 | 1.393632 |
| C15 | C17 | 1.384140 |
| C15 | H40 | 1.081808 |
| C16 | C18 | 1.385543 |
| C16 | H41 | 1.082032 |
| C17 | C19 | 1.386641 |
| C17 | H42 | 1.081469 |
| C18 | H43 | 1.081539 |
| C18 | C19 | 1.385450 |
| C20 | C21 | 1.502672 |
| C20 | H45 | 1.095013 |
| C20 | H44 | 1.092572 |
| C21 | C23 | 1.389001 |
| C21 | C22 | 1.390183 |
| C22 | C25 | 1.386555 |
| C22 | H46 | 1.083242 |
| C23 | C26 | 1.383190 |
| C23 | H47 | 1.083434 |
| C24 | C26 | 1.395051 |
| C24 | C25 | 1.395367 |
| C25 | H48 | 1.077124 |
| C26 | H49 | 1.083455 |
| C28 | C29 | 1.492659 |
| C28 | C30 | 1.389456 |
| C28 | C31 | 1.388312 |
| C30 | C32 | 1.378539 |
| C31 | C33 | 1.379111 |
| C32 | C34 | 1.387011 |
| C32 | H52 | 1.081414 |
| C33 | C34 | 1.386206 |
| C33 | H53 | 1.081459 |
| C34 | H54 | 1.081276 |
Solvation input
| CPCM Dielectric | -0.04030298Eh |
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 | -2014.66612579 | Eh |
| Nuclear Repulsion | 3305.75820350 | Eh |
| Electronic Energy | -5320.42432929 | Eh |
| One Electron Energy | -9331.50713392 | Eh |
| Two Electron Energy | 4011.08280463 | Eh |
| Potential Energy | -4022.32433560 | Eh |
| Kinetic Energy | 2007.65820981 | Eh |
| Virial Ratio | 2.00349059 | |
| Dispersion correction | -0.025475368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.90411 | -26.89302 | -1.98891 |
| y | -21.31298 | 21.28196 | -0.03102 |
| z | -7.90244 | 7.43784 | -0.46460 |
| μ [Debye] | 5.19210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66612579 | Eh |
| Final Single Point Energy | -2014.69160116 | |
| CPCM Dielectric | -0.04030298 | Eh |
| Nuclear Repulsion | 3305.7582035 | Eh |
| Dispersion correction | -0.025475368 | Eh |
Report data
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