GENERAL INFO
| Title: | Flucycloxuron_E_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343945 |
| 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 | 1.731667 |
| F2 | C30 | 1.333644 |
| F3 | C31 | 1.336508 |
| O4 | C20 | 1.413447 |
| O4 | N7 | 1.368795 |
| O5 | C27 | 1.214654 |
| O6 | C29 | 1.215584 |
| N7 | C13 | 1.272567 |
| N8 | C24 | 1.398991 |
| N8 | C27 | 1.345379 |
| N8 | H50 | 1.015670 |
| N9 | C27 | 1.405978 |
| N9 | H51 | 1.012553 |
| N9 | C29 | 1.359981 |
| C10 | H35 | 1.083733 |
| C10 | C11 | 1.511038 |
| C10 | C12 | 1.496158 |
| C10 | C13 | 1.483128 |
| C11 | H36 | 1.083089 |
| C11 | H37 | 1.082521 |
| C11 | C12 | 1.489929 |
| C12 | H38 | 1.082512 |
| C12 | H39 | 1.081576 |
| C13 | C14 | 1.480937 |
| C14 | C16 | 1.394090 |
| C14 | C15 | 1.393093 |
| C15 | H40 | 1.082695 |
| C15 | C17 | 1.386090 |
| C16 | C18 | 1.384794 |
| C16 | H41 | 1.081347 |
| C17 | C19 | 1.385336 |
| C17 | H42 | 1.081584 |
| C18 | H43 | 1.081656 |
| C18 | C19 | 1.386206 |
| C20 | H45 | 1.094871 |
| C20 | C21 | 1.503074 |
| C20 | H44 | 1.092850 |
| C21 | C23 | 1.392737 |
| C21 | C22 | 1.386936 |
| C22 | C25 | 1.388971 |
| C22 | H46 | 1.083920 |
| C23 | H47 | 1.083231 |
| C23 | C26 | 1.381107 |
| C24 | C25 | 1.392927 |
| C24 | C26 | 1.397886 |
| C25 | H48 | 1.077358 |
| C26 | H49 | 1.084099 |
| C28 | C29 | 1.491333 |
| C28 | C30 | 1.389542 |
| C28 | C31 | 1.388079 |
| C30 | C32 | 1.378188 |
| C31 | C33 | 1.378953 |
| C32 | H52 | 1.081583 |
| C32 | C34 | 1.387174 |
| C33 | C34 | 1.386531 |
| C33 | H53 | 1.081632 |
| C34 | H54 | 1.081377 |
Solvation input
| CPCM Dielectric | -0.03963411Eh |
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 | -2014.66571621 | Eh |
| Nuclear Repulsion | 3303.95261720 | Eh |
| Electronic Energy | -5318.61833340 | Eh |
| One Electron Energy | -9327.84227834 | Eh |
| Two Electron Energy | 4009.22394494 | Eh |
| Potential Energy | -4022.31961360 | Eh |
| Kinetic Energy | 2007.65389740 | Eh |
| Virial Ratio | 2.00349254 | |
| Dispersion correction | -0.025186854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.11651 | 23.42319 | 2.30668 |
| y | -0.29652 | -0.62275 | -0.91927 |
| z | 14.10122 | -13.32902 | 0.77220 |
| μ [Debye] | 6.60971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66571621 | Eh |
| Final Single Point Energy | -2014.69090306 | |
| CPCM Dielectric | -0.03963411 | Eh |
| Nuclear Repulsion | 3303.9526172 | Eh |
| Dispersion correction | -0.025186854 | Eh |
Report data
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