GENERAL INFO
| Title: | Flucycloxuron_Z_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343807 |
| 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 | 1.732052 |
| F2 | C30 | 1.333981 |
| F3 | C31 | 1.336959 |
| O4 | N7 | 1.364024 |
| O4 | C20 | 1.415475 |
| O5 | C27 | 1.214741 |
| O6 | C29 | 1.215671 |
| N7 | C13 | 1.275320 |
| N8 | C24 | 1.398630 |
| N8 | H50 | 1.015632 |
| N8 | C27 | 1.345351 |
| N9 | C29 | 1.360179 |
| N9 | H51 | 1.012014 |
| N9 | C27 | 1.405367 |
| C10 | C11 | 1.496306 |
| C10 | C13 | 1.486479 |
| C10 | H35 | 1.085776 |
| C10 | C12 | 1.504414 |
| C11 | H36 | 1.082804 |
| C11 | H37 | 1.082426 |
| C11 | C12 | 1.492688 |
| C12 | H39 | 1.083231 |
| C12 | H38 | 1.082349 |
| C13 | C14 | 1.476292 |
| C14 | C15 | 1.393836 |
| C14 | C16 | 1.394942 |
| C15 | C17 | 1.385427 |
| C15 | H40 | 1.082243 |
| C16 | C18 | 1.384512 |
| C16 | H41 | 1.082171 |
| C17 | H42 | 1.081620 |
| C17 | C19 | 1.385651 |
| C18 | C19 | 1.386524 |
| C18 | H43 | 1.081697 |
| C20 | H44 | 1.094692 |
| C20 | C21 | 1.502641 |
| C20 | H45 | 1.092473 |
| C21 | C22 | 1.386736 |
| C21 | C23 | 1.392952 |
| C22 | C25 | 1.389393 |
| C22 | H46 | 1.083928 |
| C23 | H47 | 1.083263 |
| C23 | C26 | 1.380701 |
| C24 | C26 | 1.397719 |
| C24 | C25 | 1.392981 |
| C25 | H48 | 1.077449 |
| C26 | H49 | 1.084072 |
| C28 | C30 | 1.389997 |
| C28 | C31 | 1.388982 |
| C28 | C29 | 1.490844 |
| C30 | C32 | 1.378201 |
| C31 | C33 | 1.378688 |
| C32 | C34 | 1.387315 |
| C32 | H52 | 1.081696 |
| C33 | H53 | 1.081611 |
| C33 | C34 | 1.386369 |
| C34 | H54 | 1.081431 |
Solvation input
| CPCM Dielectric | -0.04038538Eh |
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 | -2014.66627661 | Eh |
| Nuclear Repulsion | 3310.35144182 | Eh |
| Electronic Energy | -5325.01771844 | Eh |
| One Electron Energy | -9340.55716314 | Eh |
| Two Electron Energy | 4015.53944471 | Eh |
| Potential Energy | -4022.31927412 | Eh |
| Kinetic Energy | 2007.65299750 | Eh |
| Virial Ratio | 2.00349327 | |
| Dispersion correction | -0.025570374 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.71775 | -24.75323 | -2.03548 |
| y | -19.74421 | 19.86376 | 0.11956 |
| z | 9.24664 | -7.88154 | 1.36510 |
| μ [Debye] | 6.23699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66627661 | Eh |
| Final Single Point Energy | -2014.69184699 | |
| CPCM Dielectric | -0.04038538 | Eh |
| Nuclear Repulsion | 3310.35144182 | Eh |
| Dispersion correction | -0.025570374 | Eh |
Report data
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