GENERAL INFO
| Title: | Flucycloxuron_Z_CONF320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343765 |
| 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 | 1.731846 |
| F2 | C30 | 1.334067 |
| F3 | C31 | 1.336424 |
| O4 | N7 | 1.364346 |
| O4 | C20 | 1.414851 |
| O5 | C27 | 1.214406 |
| O6 | C29 | 1.215459 |
| N7 | C13 | 1.275475 |
| N8 | C24 | 1.399616 |
| N8 | C27 | 1.345680 |
| N8 | H50 | 1.015675 |
| N9 | H51 | 1.012687 |
| N9 | C29 | 1.359441 |
| N9 | C27 | 1.406051 |
| C10 | C13 | 1.486354 |
| C10 | C11 | 1.503630 |
| C10 | H35 | 1.086033 |
| C10 | C12 | 1.496208 |
| C11 | C12 | 1.492811 |
| C11 | H37 | 1.082337 |
| C11 | H36 | 1.082838 |
| C12 | H38 | 1.082460 |
| C12 | H39 | 1.082825 |
| C13 | C14 | 1.476105 |
| C14 | C16 | 1.394020 |
| C14 | C15 | 1.395003 |
| C15 | C17 | 1.384518 |
| C15 | H40 | 1.081944 |
| C16 | C18 | 1.385390 |
| C16 | H41 | 1.082120 |
| C17 | H42 | 1.081790 |
| C17 | C19 | 1.386440 |
| C18 | H43 | 1.081624 |
| C18 | C19 | 1.385579 |
| C20 | C21 | 1.503068 |
| C20 | H44 | 1.094699 |
| C20 | H45 | 1.092646 |
| C21 | C23 | 1.389671 |
| C21 | C22 | 1.389772 |
| C22 | C25 | 1.386688 |
| C22 | H46 | 1.083206 |
| C23 | C26 | 1.383229 |
| C23 | H47 | 1.083716 |
| C24 | C25 | 1.395173 |
| C24 | C26 | 1.395649 |
| C25 | H48 | 1.077195 |
| C26 | H49 | 1.083747 |
| C28 | C29 | 1.492206 |
| C28 | C30 | 1.388941 |
| C28 | C31 | 1.387817 |
| C30 | C32 | 1.378117 |
| C31 | C33 | 1.379144 |
| C32 | C34 | 1.387482 |
| C32 | H52 | 1.081619 |
| C33 | C34 | 1.386446 |
| C33 | H53 | 1.081598 |
| C34 | H54 | 1.081386 |
Solvation input
| CPCM Dielectric | -0.04093053Eh |
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 | -2014.66631793 | Eh |
| Nuclear Repulsion | 3276.81253959 | Eh |
| Electronic Energy | -5291.47885752 | Eh |
| One Electron Energy | -9273.76990653 | Eh |
| Two Electron Energy | 3982.29104901 | Eh |
| Potential Energy | -4022.31643936 | Eh |
| Kinetic Energy | 2007.65012143 | Eh |
| Virial Ratio | 2.00349473 | |
| Dispersion correction | -0.024804099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.44647 | -29.49010 | -2.04363 |
| y | -22.46601 | 22.36219 | -0.10383 |
| z | 3.90194 | -3.54559 | 0.35635 |
| μ [Debye] | 5.27948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66631793 | Eh |
| Final Single Point Energy | -2014.69112203 | |
| CPCM Dielectric | -0.04093053 | Eh |
| Nuclear Repulsion | 3276.81253959 | Eh |
| Dispersion correction | -0.024804099 | Eh |
Report data
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