GENERAL INFO
| Title: | Flucycloxuron_Z_CONF338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343754 |
| 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 | 1.731732 |
| F2 | C30 | 1.334243 |
| F3 | C31 | 1.336947 |
| O4 | N7 | 1.361770 |
| O4 | C20 | 1.419576 |
| O5 | C27 | 1.214200 |
| O6 | C29 | 1.215065 |
| N7 | C13 | 1.275437 |
| N8 | H50 | 1.015327 |
| N8 | C24 | 1.399159 |
| N8 | C27 | 1.345898 |
| N9 | H51 | 1.012319 |
| N9 | C29 | 1.360539 |
| N9 | C27 | 1.405352 |
| C10 | C13 | 1.487238 |
| C10 | C12 | 1.501412 |
| C10 | H35 | 1.086523 |
| C10 | C11 | 1.496827 |
| C11 | C12 | 1.493417 |
| C11 | H37 | 1.082542 |
| C11 | H36 | 1.083125 |
| C12 | H39 | 1.082799 |
| C12 | H38 | 1.082414 |
| C13 | C14 | 1.476527 |
| C14 | C15 | 1.393941 |
| C14 | C16 | 1.396196 |
| C15 | H40 | 1.081892 |
| C15 | C17 | 1.385908 |
| C16 | H41 | 1.081862 |
| C16 | C18 | 1.383750 |
| C17 | C19 | 1.384892 |
| C17 | H42 | 1.081631 |
| C18 | C19 | 1.386868 |
| C18 | H43 | 1.081811 |
| C20 | C21 | 1.500953 |
| C20 | H45 | 1.094387 |
| C20 | H44 | 1.091798 |
| C21 | C23 | 1.389053 |
| C21 | C22 | 1.390164 |
| C22 | C25 | 1.386289 |
| C22 | H46 | 1.083927 |
| C23 | C26 | 1.383099 |
| C23 | H47 | 1.083481 |
| C24 | C26 | 1.395317 |
| C24 | C25 | 1.396243 |
| C25 | H48 | 1.077378 |
| C26 | H49 | 1.083804 |
| C28 | C30 | 1.389596 |
| C28 | C29 | 1.492316 |
| C28 | C31 | 1.388578 |
| C30 | C32 | 1.378354 |
| C31 | C33 | 1.378886 |
| C32 | H52 | 1.081717 |
| C32 | C34 | 1.387248 |
| C33 | C34 | 1.386532 |
| C33 | H53 | 1.081641 |
| C34 | H54 | 1.081420 |
Solvation input
| CPCM Dielectric | -0.04061167Eh |
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 | -2014.66599135 | Eh |
| Nuclear Repulsion | 3302.12648717 | Eh |
| Electronic Energy | -5316.79247852 | Eh |
| One Electron Energy | -9324.48378782 | Eh |
| Two Electron Energy | 4007.69130930 | Eh |
| Potential Energy | -4022.31746899 | Eh |
| Kinetic Energy | 2007.65147764 | Eh |
| Virial Ratio | 2.00349389 | |
| Dispersion correction | -0.024849185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.42075 | -31.23397 | -1.81322 |
| y | -22.26404 | 22.51597 | 0.25193 |
| z | -5.99323 | 5.53759 | -0.45564 |
| μ [Debye] | 4.79508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66599135 | Eh |
| Final Single Point Energy | -2014.69084053 | |
| CPCM Dielectric | -0.04061167 | Eh |
| Nuclear Repulsion | 3302.12648717 | Eh |
| Dispersion correction | -0.024849185 | Eh |
Report data
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