GENERAL INFO
| Title: | Flucycloxuron_E_CONF361_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343959 |
| 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 | 1.732565 |
| F2 | C30 | 1.336195 |
| F3 | C31 | 1.333856 |
| O4 | C20 | 1.409435 |
| O4 | N7 | 1.373688 |
| O5 | C27 | 1.214661 |
| O6 | C29 | 1.215543 |
| N7 | C13 | 1.273313 |
| N8 | C27 | 1.345034 |
| N8 | C24 | 1.400763 |
| N8 | H50 | 1.015518 |
| N9 | C27 | 1.407682 |
| N9 | H51 | 1.012021 |
| N9 | C29 | 1.359518 |
| C10 | C12 | 1.506112 |
| C10 | C11 | 1.506201 |
| C10 | C13 | 1.475447 |
| C10 | H35 | 1.083645 |
| C11 | H36 | 1.082815 |
| C11 | C12 | 1.487267 |
| C11 | H37 | 1.082275 |
| C12 | H39 | 1.082700 |
| C12 | H38 | 1.082259 |
| C13 | C14 | 1.484697 |
| C14 | C16 | 1.390469 |
| C14 | C15 | 1.390847 |
| C15 | H40 | 1.082860 |
| C15 | C17 | 1.386123 |
| C16 | C18 | 1.386571 |
| C16 | H41 | 1.082755 |
| C17 | C19 | 1.385910 |
| C17 | H42 | 1.081724 |
| C18 | H43 | 1.081735 |
| C18 | C19 | 1.385948 |
| C20 | H45 | 1.094884 |
| C20 | C21 | 1.507352 |
| C20 | H44 | 1.092532 |
| C21 | C23 | 1.389765 |
| C21 | C22 | 1.390898 |
| C22 | H46 | 1.084458 |
| C22 | C25 | 1.386310 |
| C23 | C26 | 1.384751 |
| C23 | H47 | 1.081745 |
| C24 | C25 | 1.395243 |
| C24 | C26 | 1.394536 |
| C25 | H48 | 1.077620 |
| C26 | H49 | 1.083998 |
| C28 | C29 | 1.493413 |
| C28 | C31 | 1.390405 |
| C28 | C30 | 1.388625 |
| C30 | C32 | 1.379268 |
| C31 | C33 | 1.378068 |
| C32 | C34 | 1.385962 |
| C32 | H52 | 1.081599 |
| C33 | H53 | 1.081654 |
| C33 | C34 | 1.386836 |
| C34 | H54 | 1.081366 |
Solvation input
| CPCM Dielectric | -0.04209260Eh |
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 | -2014.66456371 | Eh |
| Nuclear Repulsion | 3283.51501270 | Eh |
| Electronic Energy | -5298.17957640 | Eh |
| One Electron Energy | -9286.76680208 | Eh |
| Two Electron Energy | 3988.58722568 | Eh |
| Potential Energy | -4022.29016646 | Eh |
| Kinetic Energy | 2007.62560276 | Eh |
| Virial Ratio | 2.00350611 | |
| Dispersion correction | -0.025490110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.62194 | 31.41731 | 1.79537 |
| y | -2.15542 | 1.15309 | -1.00232 |
| z | 12.21279 | -11.41791 | 0.79488 |
| μ [Debye] | 5.60340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66456371 | Eh |
| Final Single Point Energy | -2014.69005382 | |
| CPCM Dielectric | -0.0420926 | Eh |
| Nuclear Repulsion | 3283.5150127 | Eh |
| Dispersion correction | -0.025490110 | Eh |
Report data
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