GENERAL INFO
| Title: | Flucycloxuron_Z_CONF455_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343736 |
| 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 | 1.732085 |
| F2 | C30 | 1.334179 |
| F3 | C31 | 1.336472 |
| O4 | N7 | 1.359466 |
| O4 | C20 | 1.421067 |
| O5 | C27 | 1.214316 |
| O6 | C29 | 1.215088 |
| N7 | C13 | 1.276004 |
| N8 | C27 | 1.345818 |
| N8 | C24 | 1.398046 |
| N8 | H50 | 1.015853 |
| N9 | C27 | 1.406293 |
| N9 | H51 | 1.013051 |
| N9 | C29 | 1.359511 |
| C10 | C13 | 1.486379 |
| C10 | H35 | 1.085865 |
| C10 | C11 | 1.503386 |
| C10 | C12 | 1.496668 |
| C11 | C12 | 1.493138 |
| C11 | H37 | 1.082311 |
| C11 | H36 | 1.082945 |
| C12 | H38 | 1.082334 |
| C12 | H39 | 1.082982 |
| C13 | C14 | 1.476101 |
| C14 | C15 | 1.395178 |
| C14 | C16 | 1.393931 |
| C15 | C17 | 1.384494 |
| C15 | H40 | 1.081898 |
| C16 | C18 | 1.385618 |
| C16 | H41 | 1.082127 |
| C17 | C19 | 1.386565 |
| C17 | H42 | 1.081700 |
| C18 | H43 | 1.081635 |
| C18 | C19 | 1.385570 |
| C20 | C21 | 1.497925 |
| C20 | H44 | 1.094742 |
| C20 | H45 | 1.095117 |
| C21 | C22 | 1.393865 |
| C21 | C23 | 1.386920 |
| C22 | C25 | 1.379990 |
| C22 | H46 | 1.083134 |
| C23 | C26 | 1.389755 |
| C23 | H47 | 1.083555 |
| C24 | C25 | 1.398562 |
| C24 | C26 | 1.392536 |
| C25 | H48 | 1.083793 |
| C26 | H49 | 1.077508 |
| C28 | C30 | 1.387750 |
| C28 | C29 | 1.492329 |
| C28 | C31 | 1.386623 |
| C30 | C32 | 1.378183 |
| C31 | C33 | 1.379070 |
| C32 | C34 | 1.387144 |
| C32 | H52 | 1.081326 |
| C33 | H53 | 1.081441 |
| C33 | C34 | 1.386422 |
| C34 | H54 | 1.081373 |
Solvation input
| CPCM Dielectric | -0.03985142Eh |
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 | -2014.66602798 | Eh |
| Nuclear Repulsion | 3186.15721938 | Eh |
| Electronic Energy | -5200.82324737 | Eh |
| One Electron Energy | -9091.80328146 | Eh |
| Two Electron Energy | 3890.98003409 | Eh |
| Potential Energy | -4022.32143223 | Eh |
| Kinetic Energy | 2007.65540424 | Eh |
| Virial Ratio | 2.00349195 | |
| Dispersion correction | -0.024398814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.34783 | -16.37958 | -3.03175 |
| y | 5.92375 | -4.98410 | 0.93964 |
| z | 0.90262 | -0.15144 | 0.75118 |
| μ [Debye] | 8.29060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66602798 | Eh |
| Final Single Point Energy | -2014.6904268 | |
| CPCM Dielectric | -0.03985142 | Eh |
| Nuclear Repulsion | 3186.15721938 | Eh |
| Dispersion correction | -0.024398814 | Eh |
Report data
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