GENERAL INFO
| Title: | Flucycloxuron_Z_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343780 |
| 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 | 1.731797 |
| F2 | C30 | 1.334305 |
| F3 | C31 | 1.335732 |
| O4 | N7 | 1.359576 |
| O4 | C20 | 1.424194 |
| O5 | C27 | 1.213779 |
| O6 | C29 | 1.214485 |
| N7 | C13 | 1.275593 |
| N8 | H50 | 1.015363 |
| N8 | C24 | 1.399070 |
| N8 | C27 | 1.346167 |
| N9 | C27 | 1.406115 |
| N9 | H51 | 1.012834 |
| N9 | C29 | 1.359599 |
| C10 | C13 | 1.486241 |
| C10 | C12 | 1.503256 |
| C10 | H35 | 1.085958 |
| C10 | C11 | 1.496377 |
| C11 | C12 | 1.492806 |
| C11 | H37 | 1.082453 |
| C11 | H36 | 1.082746 |
| C12 | H39 | 1.082797 |
| C12 | H38 | 1.082179 |
| C13 | C14 | 1.476162 |
| C14 | C16 | 1.393923 |
| C14 | C15 | 1.395232 |
| C15 | C17 | 1.384453 |
| C15 | H40 | 1.081884 |
| C16 | C18 | 1.385620 |
| C16 | H41 | 1.082294 |
| C17 | H42 | 1.081768 |
| C17 | C19 | 1.386248 |
| C18 | C19 | 1.385773 |
| C18 | H43 | 1.081623 |
| C20 | C21 | 1.500537 |
| C20 | H45 | 1.092988 |
| C20 | H44 | 1.090838 |
| C21 | C22 | 1.391172 |
| C21 | C23 | 1.390577 |
| C22 | H46 | 1.083504 |
| C22 | C25 | 1.382127 |
| C23 | C26 | 1.387628 |
| C23 | H47 | 1.082867 |
| C24 | C26 | 1.395089 |
| C24 | C25 | 1.396103 |
| C25 | H48 | 1.083636 |
| C26 | H49 | 1.077456 |
| C28 | C31 | 1.385669 |
| C28 | C30 | 1.386677 |
| C28 | C29 | 1.494116 |
| C30 | C32 | 1.378057 |
| C31 | C33 | 1.378793 |
| C32 | H52 | 1.081336 |
| C32 | C34 | 1.387057 |
| C33 | H53 | 1.081333 |
| C33 | C34 | 1.386479 |
| C34 | H54 | 1.081120 |
Solvation input
| CPCM Dielectric | -0.04002939Eh |
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 | -2014.66544715 | Eh |
| Nuclear Repulsion | 3260.98356333 | Eh |
| Electronic Energy | -5275.64901049 | Eh |
| One Electron Energy | -9242.01949184 | Eh |
| Two Electron Energy | 3966.37048135 | Eh |
| Potential Energy | -4022.33415552 | Eh |
| Kinetic Energy | 2007.66870837 | Eh |
| Virial Ratio | 2.00348501 | |
| Dispersion correction | -0.024683912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.04315 | -27.45223 | -2.40908 |
| y | -21.80216 | 21.24369 | -0.55847 |
| z | -2.25751 | 1.59015 | -0.66736 |
| μ [Debye] | 6.51064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66544715 | Eh |
| Final Single Point Energy | -2014.69013107 | |
| CPCM Dielectric | -0.04002939 | Eh |
| Nuclear Repulsion | 3260.98356333 | Eh |
| Dispersion correction | -0.024683912 | Eh |
Report data
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