GENERAL INFO
| Title: | Flucycloxuron_E_CONF219_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344034 |
| 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 | 1.731629 |
| F2 | C30 | 1.336375 |
| F3 | C31 | 1.333361 |
| O4 | C20 | 1.422540 |
| O4 | N7 | 1.366491 |
| O5 | C27 | 1.214537 |
| O6 | C29 | 1.215672 |
| N7 | C13 | 1.272503 |
| N8 | C24 | 1.398761 |
| N8 | C27 | 1.345672 |
| N8 | H50 | 1.015408 |
| N9 | H51 | 1.012044 |
| N9 | C27 | 1.404657 |
| N9 | C29 | 1.360832 |
| C10 | C11 | 1.496590 |
| C10 | C12 | 1.511323 |
| C10 | C13 | 1.483056 |
| C10 | H35 | 1.083987 |
| C11 | H36 | 1.081552 |
| C11 | H37 | 1.082365 |
| C11 | C12 | 1.490286 |
| C12 | H39 | 1.083114 |
| C12 | H38 | 1.082504 |
| C13 | C14 | 1.481216 |
| C14 | C15 | 1.394463 |
| C14 | C16 | 1.392552 |
| C15 | C17 | 1.384541 |
| C15 | H40 | 1.081598 |
| C16 | C18 | 1.386404 |
| C16 | H41 | 1.082713 |
| C17 | H42 | 1.081646 |
| C17 | C19 | 1.386586 |
| C18 | H43 | 1.081651 |
| C18 | C19 | 1.384903 |
| C20 | C21 | 1.500965 |
| C20 | H45 | 1.093888 |
| C20 | H44 | 1.090950 |
| C21 | C22 | 1.389243 |
| C21 | C23 | 1.393732 |
| C22 | H46 | 1.083814 |
| C22 | C25 | 1.388022 |
| C23 | C26 | 1.381155 |
| C23 | H47 | 1.082473 |
| C24 | C26 | 1.396012 |
| C24 | C25 | 1.392382 |
| C25 | H48 | 1.078542 |
| C26 | H49 | 1.083859 |
| C28 | C30 | 1.388477 |
| C28 | C29 | 1.490434 |
| C28 | C31 | 1.389686 |
| C30 | C32 | 1.378762 |
| C31 | C33 | 1.378138 |
| C32 | C34 | 1.386438 |
| C32 | H52 | 1.081643 |
| C33 | H53 | 1.081606 |
| C33 | C34 | 1.387259 |
| C34 | H54 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.03955384Eh |
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 | -2014.66424676 | Eh |
| Nuclear Repulsion | 3319.45806143 | Eh |
| Electronic Energy | -5334.12230819 | Eh |
| One Electron Energy | -9358.75641636 | Eh |
| Two Electron Energy | 4024.63410817 | Eh |
| Potential Energy | -4022.33250380 | Eh |
| Kinetic Energy | 2007.66825704 | Eh |
| Virial Ratio | 2.00348463 | |
| Dispersion correction | -0.025467003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.12218 | 31.30689 | 2.18472 |
| y | -5.53908 | 4.29238 | -1.24671 |
| z | 13.95262 | -13.23728 | 0.71534 |
| μ [Debye] | 6.64717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66424676 | Eh |
| Final Single Point Energy | -2014.68971376 | |
| CPCM Dielectric | -0.03955384 | Eh |
| Nuclear Repulsion | 3319.45806143 | Eh |
| Dispersion correction | -0.025467003 | Eh |
Report data
This HTML file
