GENERAL INFO
| Title: | Flucycloxuron_E_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344036 |
| 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 | 1.731598 |
| F2 | C30 | 1.333843 |
| F3 | C31 | 1.336511 |
| O4 | N7 | 1.367066 |
| O4 | C20 | 1.417864 |
| O5 | C27 | 1.214411 |
| O6 | C29 | 1.214774 |
| N7 | C13 | 1.271730 |
| N8 | C24 | 1.399199 |
| N8 | C27 | 1.345617 |
| N8 | H50 | 1.015334 |
| N9 | C27 | 1.405359 |
| N9 | H51 | 1.012282 |
| N9 | C29 | 1.359943 |
| C10 | C11 | 1.509375 |
| C10 | C12 | 1.502324 |
| C10 | C13 | 1.486169 |
| C10 | H35 | 1.082730 |
| C11 | C12 | 1.486917 |
| C11 | H37 | 1.082564 |
| C11 | H36 | 1.082891 |
| C12 | H39 | 1.082617 |
| C12 | H38 | 1.082419 |
| C13 | C14 | 1.481552 |
| C14 | C15 | 1.393391 |
| C14 | C16 | 1.393971 |
| C15 | C17 | 1.385770 |
| C15 | H40 | 1.082899 |
| C16 | H41 | 1.081337 |
| C16 | C18 | 1.385220 |
| C17 | C19 | 1.385392 |
| C17 | H42 | 1.081608 |
| C18 | H43 | 1.081690 |
| C18 | C19 | 1.386241 |
| C20 | C21 | 1.501302 |
| C20 | H45 | 1.092158 |
| C20 | H44 | 1.095131 |
| C21 | C22 | 1.386147 |
| C21 | C23 | 1.392857 |
| C22 | H46 | 1.083850 |
| C22 | C25 | 1.389233 |
| C23 | C26 | 1.380307 |
| C23 | H47 | 1.083525 |
| C24 | C25 | 1.392845 |
| C24 | C26 | 1.398354 |
| C25 | H48 | 1.077292 |
| C26 | H49 | 1.083886 |
| C28 | C29 | 1.492534 |
| C28 | C30 | 1.387794 |
| C28 | C31 | 1.387166 |
| C30 | C32 | 1.378381 |
| C31 | C33 | 1.378675 |
| C32 | H52 | 1.081623 |
| C32 | C34 | 1.387182 |
| C33 | H53 | 1.081564 |
| C33 | C34 | 1.386674 |
| C34 | H54 | 1.081353 |
Solvation input
| CPCM Dielectric | -0.04042134Eh |
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 | -2014.66418008 | Eh |
| Nuclear Repulsion | 3289.57746907 | Eh |
| Electronic Energy | -5304.24164915 | Eh |
| One Electron Energy | -9299.14319511 | Eh |
| Two Electron Energy | 3994.90154596 | Eh |
| Potential Energy | -4022.32260033 | Eh |
| Kinetic Energy | 2007.65842025 | Eh |
| Virial Ratio | 2.00348952 | |
| Dispersion correction | -0.025105205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.45378 | 17.97002 | 2.51625 |
| y | 8.40037 | -8.72708 | -0.32671 |
| z | -15.32110 | 14.80577 | -0.51534 |
| μ [Debye] | 6.58115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66418008 | Eh |
| Final Single Point Energy | -2014.68928528 | |
| CPCM Dielectric | -0.04042134 | Eh |
| Nuclear Repulsion | 3289.57746907 | Eh |
| Dispersion correction | -0.025105205 | Eh |
Report data
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