GENERAL INFO
| Title: | Flucycloxuron_Z_CONF312_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343769 |
| 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 | 1.731752 |
| F2 | C30 | 1.333673 |
| F3 | C31 | 1.336713 |
| O4 | N7 | 1.361321 |
| O4 | C20 | 1.415969 |
| O5 | C27 | 1.214691 |
| O6 | C29 | 1.215713 |
| N7 | C13 | 1.275584 |
| N8 | C24 | 1.398557 |
| N8 | H50 | 1.015618 |
| N8 | C27 | 1.345199 |
| N9 | C29 | 1.360419 |
| N9 | H51 | 1.012091 |
| N9 | C27 | 1.405176 |
| C10 | C13 | 1.487551 |
| C10 | C11 | 1.500974 |
| C10 | H35 | 1.086608 |
| C10 | C12 | 1.497592 |
| C11 | H36 | 1.082777 |
| C11 | C12 | 1.493261 |
| C11 | H37 | 1.082435 |
| C12 | H38 | 1.082501 |
| C12 | H39 | 1.083086 |
| C13 | C14 | 1.476777 |
| C14 | C16 | 1.393946 |
| C14 | C15 | 1.396418 |
| C15 | C17 | 1.383459 |
| C15 | H40 | 1.081731 |
| C16 | C18 | 1.386098 |
| C16 | H41 | 1.081808 |
| C17 | H42 | 1.081742 |
| C17 | C19 | 1.387083 |
| C18 | H43 | 1.081614 |
| C18 | C19 | 1.384680 |
| C20 | H44 | 1.094700 |
| C20 | C21 | 1.502285 |
| C20 | H45 | 1.092476 |
| C21 | C23 | 1.386726 |
| C21 | C22 | 1.392884 |
| C22 | H46 | 1.083251 |
| C22 | C25 | 1.380746 |
| C23 | C26 | 1.389205 |
| C23 | H47 | 1.083933 |
| C24 | C25 | 1.397834 |
| C24 | C26 | 1.392870 |
| C25 | H48 | 1.084087 |
| C26 | H49 | 1.077462 |
| C28 | C30 | 1.390406 |
| C28 | C31 | 1.389179 |
| C28 | C29 | 1.490515 |
| C30 | C32 | 1.378267 |
| C31 | C33 | 1.378616 |
| C32 | C34 | 1.387241 |
| C32 | H52 | 1.081679 |
| C33 | H53 | 1.081630 |
| C33 | C34 | 1.386337 |
| C34 | H54 | 1.081429 |
Solvation input
| CPCM Dielectric | -0.04068477Eh |
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 | -2014.66614028 | Eh |
| Nuclear Repulsion | 3284.41372546 | Eh |
| Electronic Energy | -5299.07986573 | Eh |
| One Electron Energy | -9288.93990416 | Eh |
| Two Electron Energy | 3989.86003843 | Eh |
| Potential Energy | -4022.32175173 | Eh |
| Kinetic Energy | 2007.65561146 | Eh |
| Virial Ratio | 2.00349190 | |
| Dispersion correction | -0.024760238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.45642 | -29.43009 | -1.97367 |
| y | -21.99697 | 21.99267 | -0.00430 |
| z | 6.73301 | -5.55948 | 1.17353 |
| μ [Debye] | 5.83650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66614028 | Eh |
| Final Single Point Energy | -2014.69090051 | |
| CPCM Dielectric | -0.04068477 | Eh |
| Nuclear Repulsion | 3284.41372546 | Eh |
| Dispersion correction | -0.024760238 | Eh |
Report data
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