GENERAL INFO
| Title: | Flucycloxuron_Z_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343788 |
| 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 | 1.731896 |
| F2 | C30 | 1.333981 |
| F3 | C31 | 1.336082 |
| O4 | N7 | 1.358418 |
| O4 | C20 | 1.424961 |
| O5 | C27 | 1.214168 |
| O6 | C29 | 1.215206 |
| N7 | C13 | 1.275719 |
| N8 | H50 | 1.015194 |
| N8 | C27 | 1.346612 |
| N8 | C24 | 1.399765 |
| N9 | C27 | 1.404492 |
| N9 | H51 | 1.012938 |
| N9 | C29 | 1.359148 |
| C10 | C13 | 1.486598 |
| C10 | C11 | 1.501909 |
| C10 | C12 | 1.496693 |
| C10 | H35 | 1.085831 |
| C11 | C12 | 1.492172 |
| C11 | H37 | 1.082254 |
| C11 | H36 | 1.082484 |
| C12 | H39 | 1.082729 |
| C12 | H38 | 1.082329 |
| C13 | C14 | 1.476681 |
| C14 | C16 | 1.395665 |
| C14 | C15 | 1.393702 |
| C15 | C17 | 1.385730 |
| C15 | H40 | 1.082151 |
| C16 | C18 | 1.383871 |
| C16 | H41 | 1.081822 |
| C17 | C19 | 1.385370 |
| C17 | H42 | 1.081561 |
| C18 | C19 | 1.386337 |
| C18 | H43 | 1.081772 |
| C20 | C21 | 1.499877 |
| C20 | H44 | 1.093260 |
| C20 | H45 | 1.090931 |
| C21 | C23 | 1.388387 |
| C21 | C22 | 1.392618 |
| C22 | C25 | 1.381660 |
| C22 | H46 | 1.082340 |
| C23 | H47 | 1.083441 |
| C23 | C26 | 1.387721 |
| C24 | C25 | 1.395910 |
| C24 | C26 | 1.392456 |
| C25 | H48 | 1.083390 |
| C26 | H49 | 1.077475 |
| C28 | C29 | 1.492275 |
| C28 | C31 | 1.387458 |
| C28 | C30 | 1.388321 |
| C30 | C32 | 1.377868 |
| C31 | C33 | 1.379156 |
| C32 | H52 | 1.081389 |
| C32 | C34 | 1.387297 |
| C33 | C34 | 1.386216 |
| C33 | H53 | 1.081497 |
| C34 | H54 | 1.081364 |
Solvation input
| CPCM Dielectric | -0.03974262Eh |
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 | -2014.66547465 | Eh |
| Nuclear Repulsion | 3270.31063001 | Eh |
| Electronic Energy | -5284.97610466 | Eh |
| One Electron Energy | -9260.54741829 | Eh |
| Two Electron Energy | 3975.57131363 | Eh |
| Potential Energy | -4022.34761165 | Eh |
| Kinetic Energy | 2007.68213700 | Eh |
| Virial Ratio | 2.00347831 | |
| Dispersion correction | -0.024730271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.27706 | -28.30153 | -2.02447 |
| y | -22.36381 | 22.52669 | 0.16288 |
| z | 2.08693 | -1.30403 | 0.78290 |
| μ [Debye] | 5.53269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66547465 | Eh |
| Final Single Point Energy | -2014.69020492 | |
| CPCM Dielectric | -0.03974262 | Eh |
| Nuclear Repulsion | 3270.31063001 | Eh |
| Dispersion correction | -0.024730271 | Eh |
Report data
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