GENERAL INFO
| Title: | Flucycloxuron_E_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343975 |
| 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 | 1.732607 |
| F2 | C30 | 1.336349 |
| F3 | C31 | 1.333449 |
| O4 | C20 | 1.421966 |
| O4 | N7 | 1.375758 |
| O5 | C27 | 1.214415 |
| O6 | C29 | 1.215776 |
| N7 | C13 | 1.272878 |
| N8 | C24 | 1.397993 |
| N8 | C27 | 1.346312 |
| N8 | H50 | 1.015758 |
| N9 | C27 | 1.405794 |
| N9 | H51 | 1.012447 |
| N9 | C29 | 1.360765 |
| C10 | C13 | 1.475859 |
| C10 | C12 | 1.506898 |
| C10 | C11 | 1.505053 |
| C10 | H35 | 1.083603 |
| C11 | H37 | 1.082257 |
| C11 | C12 | 1.487087 |
| C11 | H36 | 1.082230 |
| C12 | H39 | 1.082994 |
| C12 | H38 | 1.082242 |
| C13 | C14 | 1.483906 |
| C14 | C16 | 1.392042 |
| C14 | C15 | 1.389689 |
| C15 | C17 | 1.387160 |
| C15 | H40 | 1.082612 |
| C16 | C18 | 1.385542 |
| C16 | H41 | 1.083178 |
| C17 | H42 | 1.081583 |
| C17 | C19 | 1.385062 |
| C18 | H43 | 1.081728 |
| C18 | C19 | 1.386592 |
| C20 | C21 | 1.500445 |
| C20 | H45 | 1.094403 |
| C20 | H44 | 1.091100 |
| C21 | C22 | 1.392115 |
| C21 | C23 | 1.389110 |
| C22 | C25 | 1.382070 |
| C22 | H46 | 1.083119 |
| C23 | C26 | 1.387835 |
| C23 | H47 | 1.083927 |
| C24 | C25 | 1.397268 |
| C24 | C26 | 1.394699 |
| C25 | H48 | 1.084148 |
| C26 | H49 | 1.077296 |
| C28 | C31 | 1.390520 |
| C28 | C29 | 1.491293 |
| C28 | C30 | 1.388970 |
| C30 | C32 | 1.378794 |
| C31 | C33 | 1.378100 |
| C32 | C34 | 1.386242 |
| C32 | H52 | 1.081669 |
| C33 | H53 | 1.081603 |
| C33 | C34 | 1.386966 |
| C34 | H54 | 1.081335 |
Solvation input
| CPCM Dielectric | -0.04089620Eh |
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 | -2014.66413814 | Eh |
| Nuclear Repulsion | 3406.21196487 | Eh |
| Electronic Energy | -5420.87610302 | Eh |
| One Electron Energy | -9532.18770149 | Eh |
| Two Electron Energy | 4111.31159847 | Eh |
| Potential Energy | -4022.32009550 | Eh |
| Kinetic Energy | 2007.65595736 | Eh |
| Virial Ratio | 2.00349073 | |
| Dispersion correction | -0.027261824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.64102 | 28.14283 | 2.50181 |
| y | -6.54858 | 5.12811 | -1.42047 |
| z | 11.70340 | -10.89841 | 0.80499 |
| μ [Debye] | 7.59347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66413814 | Eh |
| Final Single Point Energy | -2014.69139997 | |
| CPCM Dielectric | -0.0408962 | Eh |
| Nuclear Repulsion | 3406.21196487 | Eh |
| Dispersion correction | -0.027261824 | Eh |
Report data
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