GENERAL INFO
| Title: | Flucycloxuron_Z_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343811 |
| 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 | 1.732194 |
| F2 | C30 | 1.333350 |
| F3 | C31 | 1.336050 |
| O4 | N7 | 1.360682 |
| O4 | C20 | 1.422474 |
| O5 | C27 | 1.214662 |
| O6 | C29 | 1.215383 |
| N7 | C13 | 1.275155 |
| N8 | C24 | 1.398149 |
| N8 | C27 | 1.345981 |
| N8 | H50 | 1.015557 |
| N9 | C29 | 1.360670 |
| N9 | H51 | 1.013167 |
| N9 | C27 | 1.405569 |
| C10 | C12 | 1.496882 |
| C10 | C13 | 1.487075 |
| C10 | H35 | 1.086089 |
| C10 | C11 | 1.501780 |
| C11 | C12 | 1.493364 |
| C11 | H36 | 1.083081 |
| C11 | H37 | 1.082466 |
| C12 | H39 | 1.083148 |
| C12 | H38 | 1.082417 |
| C13 | C14 | 1.477018 |
| C14 | C15 | 1.396117 |
| C14 | C16 | 1.393599 |
| C15 | C17 | 1.383751 |
| C15 | H40 | 1.082210 |
| C16 | C18 | 1.386041 |
| C16 | H41 | 1.082145 |
| C17 | C19 | 1.386970 |
| C17 | H42 | 1.081790 |
| C18 | H43 | 1.081683 |
| C18 | C19 | 1.385308 |
| C20 | C21 | 1.499275 |
| C20 | H45 | 1.094281 |
| C20 | H44 | 1.091573 |
| C21 | C23 | 1.386466 |
| C21 | C22 | 1.393188 |
| C22 | C25 | 1.380090 |
| C22 | H46 | 1.083885 |
| C23 | C26 | 1.389562 |
| C23 | H47 | 1.083683 |
| C24 | C26 | 1.393010 |
| C24 | C25 | 1.398678 |
| C25 | H48 | 1.084004 |
| C26 | H49 | 1.077520 |
| C28 | C29 | 1.491863 |
| C28 | C31 | 1.387497 |
| C28 | C30 | 1.388866 |
| C30 | C32 | 1.378243 |
| C31 | C33 | 1.378842 |
| C32 | C34 | 1.387208 |
| C32 | H52 | 1.081622 |
| C33 | H53 | 1.081603 |
| C33 | C34 | 1.386489 |
| C34 | H54 | 1.081370 |
Solvation input
| CPCM Dielectric | -0.04016811Eh |
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 | -2014.66619147 | Eh |
| Nuclear Repulsion | 3338.63358107 | Eh |
| Electronic Energy | -5353.29977254 | Eh |
| One Electron Energy | -9397.26455300 | Eh |
| Two Electron Energy | 4043.96478046 | Eh |
| Potential Energy | -4022.32619541 | Eh |
| Kinetic Energy | 2007.66000394 | Eh |
| Virial Ratio | 2.00348973 | |
| Dispersion correction | -0.025776298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.19610 | -25.23132 | -2.03522 |
| y | -18.47297 | 18.81449 | 0.34152 |
| z | -12.48949 | 11.18679 | -1.30270 |
| μ [Debye] | 6.20313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66619147 | Eh |
| Final Single Point Energy | -2014.69196777 | |
| CPCM Dielectric | -0.04016811 | Eh |
| Nuclear Repulsion | 3338.63358107 | Eh |
| Dispersion correction | -0.025776298 | Eh |
Report data
This HTML file
