GENERAL INFO
| Title: | Flucycloxuron_E_CONF345_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343973 |
| 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 | 1.732736 |
| F2 | C30 | 1.333440 |
| F3 | C31 | 1.336480 |
| O4 | C20 | 1.422542 |
| O4 | N7 | 1.380255 |
| O5 | C27 | 1.214419 |
| O6 | C29 | 1.215168 |
| N7 | C13 | 1.273158 |
| N8 | C24 | 1.398820 |
| N8 | H50 | 1.015217 |
| N8 | C27 | 1.346426 |
| N9 | H51 | 1.012072 |
| N9 | C27 | 1.404979 |
| N9 | C29 | 1.360364 |
| C10 | C12 | 1.506713 |
| C10 | C11 | 1.505176 |
| C10 | H35 | 1.083573 |
| C10 | C13 | 1.475482 |
| C11 | H37 | 1.082196 |
| C11 | C12 | 1.486850 |
| C11 | H36 | 1.082481 |
| C12 | H39 | 1.082909 |
| C12 | H38 | 1.082190 |
| C13 | C14 | 1.484462 |
| C14 | C16 | 1.389806 |
| C14 | C15 | 1.391691 |
| C15 | H40 | 1.083140 |
| C15 | C17 | 1.385581 |
| C16 | C18 | 1.387371 |
| C16 | H41 | 1.082708 |
| C17 | C19 | 1.386311 |
| C17 | H42 | 1.081639 |
| C18 | C19 | 1.385344 |
| C18 | H43 | 1.081652 |
| C20 | H45 | 1.094520 |
| C20 | C21 | 1.500629 |
| C20 | H44 | 1.091085 |
| C21 | C23 | 1.389192 |
| C21 | C22 | 1.391865 |
| C22 | H46 | 1.083687 |
| C22 | C25 | 1.381834 |
| C23 | H47 | 1.083361 |
| C23 | C26 | 1.388109 |
| C24 | C26 | 1.394666 |
| C24 | C25 | 1.397383 |
| C25 | H48 | 1.083845 |
| C26 | H49 | 1.077272 |
| C28 | C31 | 1.388649 |
| C28 | C29 | 1.492547 |
| C28 | C30 | 1.389434 |
| C30 | C32 | 1.378252 |
| C31 | C33 | 1.378689 |
| C32 | H52 | 1.081619 |
| C32 | C34 | 1.387023 |
| C33 | H53 | 1.081549 |
| C33 | C34 | 1.386348 |
| C34 | H54 | 1.081344 |
Solvation input
| CPCM Dielectric | -0.04098779Eh |
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 | -2014.66325882 | Eh |
| Nuclear Repulsion | 3454.54197919 | Eh |
| Electronic Energy | -5469.20523801 | Eh |
| One Electron Energy | -9628.74288402 | Eh |
| Two Electron Energy | 4159.53764600 | Eh |
| Potential Energy | -4022.31537508 | Eh |
| Kinetic Energy | 2007.65211626 | Eh |
| Virial Ratio | 2.00349221 | |
| Dispersion correction | -0.028435923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.50598 | 31.99867 | 2.49269 |
| y | -3.19310 | 2.20352 | -0.98957 |
| z | 11.64757 | -11.15488 | 0.49269 |
| μ [Debye] | 6.93101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66325882 | Eh |
| Final Single Point Energy | -2014.69169474 | |
| CPCM Dielectric | -0.04098779 | Eh |
| Nuclear Repulsion | 3454.54197919 | Eh |
| Dispersion correction | -0.028435923 | Eh |
Report data
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