GENERAL INFO
| Title: | Flucycloxuron_Z_CONF314_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343768 |
| 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 | 1.732392 |
| F2 | C30 | 1.333752 |
| F3 | C31 | 1.336038 |
| O4 | N7 | 1.360654 |
| O4 | C20 | 1.418738 |
| O5 | C27 | 1.214356 |
| O6 | C29 | 1.215162 |
| N7 | C13 | 1.275456 |
| N8 | C27 | 1.346134 |
| N8 | C24 | 1.399230 |
| N8 | H50 | 1.015477 |
| N9 | H51 | 1.013082 |
| N9 | C29 | 1.359665 |
| N9 | C27 | 1.405630 |
| C10 | C13 | 1.486509 |
| C10 | C11 | 1.502341 |
| C10 | H35 | 1.086341 |
| C10 | C12 | 1.497215 |
| C11 | H36 | 1.082807 |
| C11 | C12 | 1.493529 |
| C11 | H37 | 1.082490 |
| C12 | H38 | 1.082294 |
| C12 | H39 | 1.083178 |
| C13 | C14 | 1.476515 |
| C14 | C16 | 1.393996 |
| C14 | C15 | 1.395529 |
| C15 | C17 | 1.384069 |
| C15 | H40 | 1.081718 |
| C16 | C18 | 1.386068 |
| C16 | H41 | 1.082047 |
| C17 | C19 | 1.386619 |
| C17 | H42 | 1.081613 |
| C18 | H43 | 1.081714 |
| C18 | C19 | 1.385155 |
| C20 | H44 | 1.094571 |
| C20 | C21 | 1.501481 |
| C20 | H45 | 1.092079 |
| C21 | C23 | 1.388892 |
| C21 | C22 | 1.390731 |
| C22 | H46 | 1.083681 |
| C22 | C25 | 1.385906 |
| C23 | C26 | 1.383915 |
| C23 | H47 | 1.083516 |
| C24 | C26 | 1.395225 |
| C24 | C25 | 1.396111 |
| C25 | H48 | 1.077273 |
| C26 | H49 | 1.083900 |
| C28 | C31 | 1.386957 |
| C28 | C30 | 1.388252 |
| C28 | C29 | 1.491948 |
| C30 | C32 | 1.378110 |
| C31 | C33 | 1.379265 |
| C32 | H52 | 1.081442 |
| C32 | C34 | 1.387318 |
| C33 | C34 | 1.386553 |
| C33 | H53 | 1.081524 |
| C34 | H54 | 1.081368 |
Solvation input
| CPCM Dielectric | -0.04078052Eh |
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 | -2014.66613181 | Eh |
| Nuclear Repulsion | 3286.80508609 | Eh |
| Electronic Energy | -5301.47121789 | Eh |
| One Electron Energy | -9293.80407303 | Eh |
| Two Electron Energy | 3992.33285513 | Eh |
| Potential Energy | -4022.32171078 | Eh |
| Kinetic Energy | 2007.65557897 | Eh |
| Virial Ratio | 2.00349191 | |
| Dispersion correction | -0.024757311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.66776 | -30.57114 | -1.90338 |
| y | -22.79503 | 22.86457 | 0.06954 |
| z | 3.15580 | -2.79938 | 0.35641 |
| μ [Debye] | 4.92527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66613181 | Eh |
| Final Single Point Energy | -2014.69088912 | |
| CPCM Dielectric | -0.04078052 | Eh |
| Nuclear Repulsion | 3286.80508609 | Eh |
| Dispersion correction | -0.024757311 | Eh |
Report data
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