GENERAL INFO
| Title: | Flucycloxuron_Z_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343767 |
| 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 | 1.731963 |
| F2 | C30 | 1.336078 |
| F3 | C31 | 1.333898 |
| O4 | N7 | 1.361568 |
| O4 | C20 | 1.416299 |
| O5 | C27 | 1.214770 |
| O6 | C29 | 1.215611 |
| N7 | C13 | 1.275542 |
| N8 | C24 | 1.399360 |
| N8 | C27 | 1.345652 |
| N8 | H50 | 1.015732 |
| N9 | H51 | 1.012580 |
| N9 | C29 | 1.359996 |
| N9 | C27 | 1.405145 |
| C10 | H35 | 1.086536 |
| C10 | C11 | 1.497575 |
| C10 | C12 | 1.500620 |
| C10 | C13 | 1.487493 |
| C11 | H37 | 1.082482 |
| C11 | C12 | 1.493344 |
| C11 | H36 | 1.083191 |
| C12 | H39 | 1.082821 |
| C12 | H38 | 1.082550 |
| C13 | C14 | 1.477140 |
| C14 | C16 | 1.393957 |
| C14 | C15 | 1.396302 |
| C15 | H40 | 1.081839 |
| C15 | C17 | 1.383543 |
| C16 | C18 | 1.386193 |
| C16 | H41 | 1.081902 |
| C17 | C19 | 1.387094 |
| C17 | H42 | 1.081737 |
| C18 | C19 | 1.384764 |
| C18 | H43 | 1.081699 |
| C20 | C21 | 1.502021 |
| C20 | H45 | 1.094690 |
| C20 | H44 | 1.092398 |
| C21 | C22 | 1.389274 |
| C21 | C23 | 1.389879 |
| C22 | C25 | 1.383398 |
| C22 | H46 | 1.083724 |
| C23 | C26 | 1.386554 |
| C23 | H47 | 1.083545 |
| C24 | C25 | 1.395414 |
| C24 | C26 | 1.395638 |
| C25 | H48 | 1.083960 |
| C26 | H49 | 1.077449 |
| C28 | C29 | 1.491699 |
| C28 | C31 | 1.389811 |
| C28 | C30 | 1.388475 |
| C30 | C32 | 1.378738 |
| C31 | C33 | 1.378299 |
| C32 | C34 | 1.386230 |
| C32 | H52 | 1.081732 |
| C33 | C34 | 1.387216 |
| C33 | H53 | 1.081562 |
| C34 | H54 | 1.081426 |
Solvation input
| CPCM Dielectric | -0.04072224Eh |
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 | -2014.66597770 | Eh |
| Nuclear Repulsion | 3283.39051122 | Eh |
| Electronic Energy | -5298.05648893 | Eh |
| One Electron Energy | -9286.98846911 | Eh |
| Two Electron Energy | 3988.93198018 | Eh |
| Potential Energy | -4022.31570184 | Eh |
| Kinetic Energy | 2007.64972414 | Eh |
| Virial Ratio | 2.00349476 | |
| Dispersion correction | -0.024754779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.03363 | -30.95415 | -1.92052 |
| y | -20.98539 | 21.05636 | 0.07098 |
| z | -8.85592 | 8.48221 | -0.37371 |
| μ [Debye] | 4.97640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6659777 | Eh |
| Final Single Point Energy | -2014.69073248 | |
| CPCM Dielectric | -0.04072224 | Eh |
| Nuclear Repulsion | 3283.39051122 | Eh |
| Dispersion correction | -0.024754779 | Eh |
Report data
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