GENERAL INFO
| Title: | Flucycloxuron_Z_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343810 |
| 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 | 1.732228 |
| F2 | C30 | 1.333545 |
| F3 | C31 | 1.336011 |
| O4 | N7 | 1.362132 |
| O4 | C20 | 1.417866 |
| O5 | C27 | 1.214656 |
| O6 | C29 | 1.215168 |
| N7 | C13 | 1.275254 |
| N8 | C27 | 1.345661 |
| N8 | H50 | 1.015405 |
| N8 | C24 | 1.398722 |
| N9 | C29 | 1.359988 |
| N9 | C27 | 1.405269 |
| N9 | H51 | 1.012359 |
| C10 | C12 | 1.497207 |
| C10 | H35 | 1.085849 |
| C10 | C11 | 1.504032 |
| C10 | C13 | 1.486212 |
| C11 | C12 | 1.492548 |
| C11 | H36 | 1.083146 |
| C11 | H37 | 1.082469 |
| C12 | H39 | 1.082894 |
| C12 | H38 | 1.082419 |
| C13 | C14 | 1.476207 |
| C14 | C15 | 1.395185 |
| C14 | C16 | 1.393386 |
| C15 | C17 | 1.384130 |
| C15 | H40 | 1.082003 |
| C16 | C18 | 1.385899 |
| C16 | H41 | 1.082252 |
| C17 | C19 | 1.386306 |
| C17 | H42 | 1.081695 |
| C18 | H43 | 1.081636 |
| C18 | C19 | 1.385573 |
| C20 | H45 | 1.094562 |
| C20 | C21 | 1.501502 |
| C20 | H44 | 1.092346 |
| C21 | C23 | 1.392983 |
| C21 | C22 | 1.386462 |
| C22 | C25 | 1.389745 |
| C22 | H46 | 1.083807 |
| C23 | H47 | 1.083429 |
| C23 | C26 | 1.380292 |
| C24 | C26 | 1.398185 |
| C24 | C25 | 1.392362 |
| C25 | H48 | 1.077544 |
| C26 | H49 | 1.083964 |
| C28 | C29 | 1.492156 |
| C28 | C31 | 1.387461 |
| C28 | C30 | 1.388322 |
| C30 | C32 | 1.378120 |
| C31 | C33 | 1.379098 |
| C32 | C34 | 1.387126 |
| C32 | H52 | 1.081531 |
| C33 | H53 | 1.081454 |
| C33 | C34 | 1.386483 |
| C34 | H54 | 1.081342 |
Solvation input
| CPCM Dielectric | -0.04044457Eh |
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 | -2014.66625244 | Eh |
| Nuclear Repulsion | 3314.37726068 | Eh |
| Electronic Energy | -5329.04351312 | Eh |
| One Electron Energy | -9348.62652263 | Eh |
| Two Electron Energy | 4019.58300951 | Eh |
| Potential Energy | -4022.32973176 | Eh |
| Kinetic Energy | 2007.66347932 | Eh |
| Virial Ratio | 2.00348802 | |
| Dispersion correction | -0.025558582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.10274 | -25.08100 | -1.97825 |
| y | -16.95912 | 17.40217 | 0.44305 |
| z | -13.81599 | 12.53863 | -1.27736 |
| μ [Debye] | 6.09047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66625244 | Eh |
| Final Single Point Energy | -2014.69181102 | |
| CPCM Dielectric | -0.04044457 | Eh |
| Nuclear Repulsion | 3314.37726068 | Eh |
| Dispersion correction | -0.025558582 | Eh |
Report data
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