GENERAL INFO
| Title: | Flucycloxuron_Z_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343775 |
| 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 | 1.732118 |
| F2 | C30 | 1.334307 |
| F3 | C31 | 1.336312 |
| O4 | N7 | 1.361117 |
| O4 | C20 | 1.423974 |
| O5 | C27 | 1.213937 |
| O6 | C29 | 1.214771 |
| N7 | C13 | 1.274860 |
| N8 | H50 | 1.015324 |
| N8 | C27 | 1.347489 |
| N8 | C24 | 1.400561 |
| N9 | H51 | 1.012608 |
| N9 | C27 | 1.404966 |
| N9 | C29 | 1.359542 |
| C10 | C11 | 1.497001 |
| C10 | C13 | 1.487196 |
| C10 | H35 | 1.086189 |
| C10 | C12 | 1.501527 |
| C11 | H36 | 1.083093 |
| C11 | C12 | 1.493355 |
| C11 | H37 | 1.082501 |
| C12 | H39 | 1.082989 |
| C12 | H38 | 1.082400 |
| C13 | C14 | 1.477312 |
| C14 | C16 | 1.393694 |
| C14 | C15 | 1.395661 |
| C15 | C17 | 1.383898 |
| C15 | H40 | 1.082065 |
| C16 | C18 | 1.386167 |
| C16 | H41 | 1.082225 |
| C17 | C19 | 1.386584 |
| C17 | H42 | 1.081726 |
| C18 | H43 | 1.081744 |
| C18 | C19 | 1.385374 |
| C20 | C21 | 1.499584 |
| C20 | H44 | 1.094205 |
| C20 | H45 | 1.091178 |
| C21 | C23 | 1.387393 |
| C21 | C22 | 1.392742 |
| C22 | C25 | 1.381265 |
| C22 | H46 | 1.083849 |
| C23 | C26 | 1.388458 |
| C23 | H47 | 1.083524 |
| C24 | C26 | 1.392284 |
| C24 | C25 | 1.397004 |
| C25 | H48 | 1.083812 |
| C26 | H49 | 1.078119 |
| C28 | C30 | 1.387966 |
| C28 | C31 | 1.386267 |
| C28 | C29 | 1.492139 |
| C30 | C32 | 1.378096 |
| C31 | C33 | 1.379267 |
| C32 | H52 | 1.081654 |
| C32 | C34 | 1.387597 |
| C33 | H53 | 1.081562 |
| C33 | C34 | 1.386810 |
| C34 | H54 | 1.081419 |
Solvation input
| CPCM Dielectric | -0.04039256Eh |
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 | -2014.66498381 | Eh |
| Nuclear Repulsion | 3365.42576381 | Eh |
| Electronic Energy | -5380.09074762 | Eh |
| One Electron Energy | -9450.93183259 | Eh |
| Two Electron Energy | 4070.84108498 | Eh |
| Potential Energy | -4022.33218724 | Eh |
| Kinetic Energy | 2007.66720343 | Eh |
| Virial Ratio | 2.00348553 | |
| Dispersion correction | -0.026058596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.16891 | -25.05880 | -1.88989 |
| y | -19.95403 | 20.19660 | 0.24257 |
| z | 9.79951 | -8.30601 | 1.49350 |
| μ [Debye] | 6.15361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66498381 | Eh |
| Final Single Point Energy | -2014.69104241 | |
| CPCM Dielectric | -0.04039256 | Eh |
| Nuclear Repulsion | 3365.42576381 | Eh |
| Dispersion correction | -0.026058596 | Eh |
Report data
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