GENERAL INFO
| Title: | Flucycloxuron_E_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344057 |
| 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 | 1.731233 |
| F2 | C30 | 1.333787 |
| F3 | C31 | 1.336233 |
| O4 | C20 | 1.423836 |
| O4 | N7 | 1.364775 |
| O5 | C27 | 1.214208 |
| O6 | C29 | 1.215575 |
| N7 | C13 | 1.272486 |
| N8 | C24 | 1.398846 |
| N8 | C27 | 1.346350 |
| N8 | H50 | 1.015780 |
| N9 | C29 | 1.359985 |
| N9 | C27 | 1.404842 |
| N9 | H51 | 1.012088 |
| C10 | C11 | 1.496321 |
| C10 | C12 | 1.511516 |
| C10 | H35 | 1.083712 |
| C10 | C13 | 1.483548 |
| C11 | H36 | 1.081502 |
| C11 | C12 | 1.489417 |
| C11 | H37 | 1.082400 |
| C12 | H39 | 1.083004 |
| C12 | H38 | 1.082524 |
| C13 | C14 | 1.480811 |
| C14 | C15 | 1.393175 |
| C14 | C16 | 1.394146 |
| C15 | H40 | 1.082790 |
| C15 | C17 | 1.386034 |
| C16 | C18 | 1.384693 |
| C16 | H41 | 1.081441 |
| C17 | H42 | 1.081651 |
| C17 | C19 | 1.385178 |
| C18 | H43 | 1.081683 |
| C18 | C19 | 1.386245 |
| C20 | H45 | 1.090859 |
| C20 | C21 | 1.499917 |
| C20 | H44 | 1.093790 |
| C21 | C23 | 1.389493 |
| C21 | C22 | 1.392217 |
| C22 | H46 | 1.082682 |
| C22 | C25 | 1.381787 |
| C23 | C26 | 1.387750 |
| C23 | H47 | 1.083846 |
| C24 | C25 | 1.396405 |
| C24 | C26 | 1.393830 |
| C25 | H48 | 1.083757 |
| C26 | H49 | 1.077753 |
| C28 | C30 | 1.389817 |
| C28 | C29 | 1.490882 |
| C28 | C31 | 1.388295 |
| C30 | C32 | 1.378250 |
| C31 | C33 | 1.378797 |
| C32 | C34 | 1.387360 |
| C32 | H52 | 1.081632 |
| C33 | C34 | 1.386254 |
| C33 | H53 | 1.081625 |
| C34 | H54 | 1.081372 |
Solvation input
| CPCM Dielectric | -0.03985021Eh |
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 | -2014.66502120 | Eh |
| Nuclear Repulsion | 3293.59917713 | Eh |
| Electronic Energy | -5308.26419833 | Eh |
| One Electron Energy | -9307.26789826 | Eh |
| Two Electron Energy | 3999.00369994 | Eh |
| Potential Energy | -4022.33327132 | Eh |
| Kinetic Energy | 2007.66825012 | Eh |
| Virial Ratio | 2.00348502 | |
| Dispersion correction | -0.025199265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.46276 | 16.20687 | 2.74411 |
| y | 2.14389 | -2.66836 | -0.52447 |
| z | -17.29509 | 16.49473 | -0.80036 |
| μ [Debye] | 7.38687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6650212 | Eh |
| Final Single Point Energy | -2014.69022046 | |
| CPCM Dielectric | -0.03985021 | Eh |
| Nuclear Repulsion | 3293.59917713 | Eh |
| Dispersion correction | -0.025199265 | Eh |
Report data
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