GENERAL INFO
| Title: | Flucycloxuron_Z_CONF555_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343733 |
| 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 | 1.732084 |
| F2 | C30 | 1.333378 |
| F3 | C31 | 1.335901 |
| O4 | N7 | 1.361370 |
| O4 | C20 | 1.425607 |
| O5 | C27 | 1.214172 |
| O6 | C29 | 1.214980 |
| N7 | C13 | 1.276191 |
| N8 | C24 | 1.398215 |
| N8 | H50 | 1.015160 |
| N8 | C27 | 1.347387 |
| N9 | H51 | 1.011959 |
| N9 | C27 | 1.404619 |
| N9 | C29 | 1.361706 |
| C10 | C12 | 1.503863 |
| C10 | C11 | 1.496417 |
| C10 | C13 | 1.486498 |
| C10 | H35 | 1.086140 |
| C11 | C12 | 1.492900 |
| C11 | H37 | 1.082480 |
| C11 | H36 | 1.082879 |
| C12 | H38 | 1.082310 |
| C12 | H39 | 1.082877 |
| C13 | C14 | 1.475787 |
| C14 | C16 | 1.394152 |
| C14 | C15 | 1.395507 |
| C15 | C17 | 1.384296 |
| C15 | H40 | 1.081884 |
| C16 | C18 | 1.385518 |
| C16 | H41 | 1.082111 |
| C17 | C19 | 1.386328 |
| C17 | H42 | 1.081749 |
| C18 | C19 | 1.385727 |
| C18 | H43 | 1.081623 |
| C20 | H44 | 1.093420 |
| C20 | C21 | 1.496496 |
| C20 | H45 | 1.094676 |
| C21 | C22 | 1.392225 |
| C21 | C23 | 1.388339 |
| C22 | C25 | 1.381211 |
| C22 | H46 | 1.083502 |
| C23 | H47 | 1.083669 |
| C23 | C26 | 1.387764 |
| C24 | C25 | 1.398117 |
| C24 | C26 | 1.394432 |
| C25 | H48 | 1.083874 |
| C26 | H49 | 1.077136 |
| C28 | C31 | 1.388926 |
| C28 | C29 | 1.492112 |
| C28 | C30 | 1.390090 |
| C30 | C32 | 1.378453 |
| C31 | C33 | 1.378645 |
| C32 | H52 | 1.081567 |
| C32 | C34 | 1.387088 |
| C33 | H53 | 1.081640 |
| C33 | C34 | 1.386131 |
| C34 | H54 | 1.081389 |
Solvation input
| CPCM Dielectric | -0.04048616Eh |
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 | -2014.66632148 | Eh |
| Nuclear Repulsion | 3183.94353871 | Eh |
| Electronic Energy | -5198.60986019 | Eh |
| One Electron Energy | -9087.56826758 | Eh |
| Two Electron Energy | 3888.95840739 | Eh |
| Potential Energy | -4022.31090925 | Eh |
| Kinetic Energy | 2007.64458777 | Eh |
| Virial Ratio | 2.00349750 | |
| Dispersion correction | -0.024007597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.80096 | -17.02408 | -3.22313 |
| y | 3.11351 | -2.99860 | 0.11491 |
| z | 5.12627 | -4.05401 | 1.07226 |
| μ [Debye] | 8.63893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66632148 | Eh |
| Final Single Point Energy | -2014.69032908 | |
| CPCM Dielectric | -0.04048616 | Eh |
| Nuclear Repulsion | 3183.94353871 | Eh |
| Dispersion correction | -0.024007597 | Eh |
Report data
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