GENERAL INFO
| Title: | Flucycloxuron_Z_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343792 |
| 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 | 1.732074 |
| F2 | C30 | 1.333028 |
| F3 | C31 | 1.336129 |
| O4 | N7 | 1.361777 |
| O4 | C20 | 1.421302 |
| O5 | C27 | 1.214478 |
| O6 | C29 | 1.215628 |
| N7 | C13 | 1.274790 |
| N8 | C24 | 1.398153 |
| N8 | C27 | 1.345242 |
| N8 | H50 | 1.015727 |
| N9 | C29 | 1.361204 |
| N9 | H51 | 1.012734 |
| N9 | C27 | 1.405611 |
| C10 | C12 | 1.496749 |
| C10 | C13 | 1.486434 |
| C10 | H35 | 1.085806 |
| C10 | C11 | 1.503319 |
| C11 | C12 | 1.492988 |
| C11 | H36 | 1.083101 |
| C11 | H37 | 1.082405 |
| C12 | H39 | 1.082967 |
| C12 | H38 | 1.082303 |
| C13 | C14 | 1.476694 |
| C14 | C16 | 1.395907 |
| C14 | C15 | 1.393393 |
| C15 | C17 | 1.386048 |
| C15 | H40 | 1.082099 |
| C16 | C18 | 1.383848 |
| C16 | H41 | 1.082053 |
| C17 | H42 | 1.081621 |
| C17 | C19 | 1.385456 |
| C18 | C19 | 1.386637 |
| C18 | H43 | 1.081681 |
| C20 | H45 | 1.094672 |
| C20 | C21 | 1.500273 |
| C20 | H44 | 1.091782 |
| C21 | C23 | 1.386313 |
| C21 | C22 | 1.392988 |
| C22 | C25 | 1.379788 |
| C22 | H46 | 1.083631 |
| C23 | H47 | 1.083672 |
| C23 | C26 | 1.389706 |
| C24 | C26 | 1.392659 |
| C24 | C25 | 1.398492 |
| C25 | H48 | 1.083890 |
| C26 | H49 | 1.077525 |
| C28 | C31 | 1.388162 |
| C28 | C29 | 1.491074 |
| C28 | C30 | 1.389353 |
| C30 | C32 | 1.378257 |
| C31 | C33 | 1.378787 |
| C32 | C34 | 1.386957 |
| C32 | H52 | 1.081607 |
| C33 | H53 | 1.081484 |
| C33 | C34 | 1.386593 |
| C34 | H54 | 1.081359 |
Solvation input
| CPCM Dielectric | -0.04024453Eh |
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 | -2014.66539200 | Eh |
| Nuclear Repulsion | 3352.18895546 | Eh |
| Electronic Energy | -5366.85434746 | Eh |
| One Electron Energy | -9424.36384199 | Eh |
| Two Electron Energy | 4057.50949453 | Eh |
| Potential Energy | -4022.33262803 | Eh |
| Kinetic Energy | 2007.66723603 | Eh |
| Virial Ratio | 2.00348572 | |
| Dispersion correction | -0.025956522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.88281 | -25.84200 | -1.95919 |
| y | -19.93596 | 20.22177 | 0.28582 |
| z | -10.88587 | 9.57150 | -1.31437 |
| μ [Debye] | 6.04056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.665392 | Eh |
| Final Single Point Energy | -2014.69134852 | |
| CPCM Dielectric | -0.04024453 | Eh |
| Nuclear Repulsion | 3352.18895546 | Eh |
| Dispersion correction | -0.025956522 | Eh |
Report data
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