GENERAL INFO
| Title: | Flucycloxuron_Z_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343728 |
| 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 | 1.732244 |
| F2 | C30 | 1.336065 |
| F3 | C31 | 1.334095 |
| O4 | N7 | 1.362109 |
| O4 | C20 | 1.419713 |
| O5 | C27 | 1.214517 |
| O6 | C29 | 1.215040 |
| N7 | C13 | 1.274750 |
| N8 | C24 | 1.400029 |
| N8 | C27 | 1.346533 |
| N8 | H50 | 1.015199 |
| N9 | H51 | 1.011985 |
| N9 | C29 | 1.360488 |
| N9 | C27 | 1.404888 |
| C10 | C12 | 1.496663 |
| C10 | H35 | 1.085836 |
| C10 | C11 | 1.501422 |
| C10 | C13 | 1.486753 |
| C11 | C12 | 1.492804 |
| C11 | H37 | 1.082060 |
| C11 | H36 | 1.082654 |
| C12 | H39 | 1.082869 |
| C12 | H38 | 1.082201 |
| C13 | C14 | 1.476539 |
| C14 | C16 | 1.395040 |
| C14 | C15 | 1.393788 |
| C15 | C17 | 1.385583 |
| C15 | H40 | 1.082230 |
| C16 | H41 | 1.082082 |
| C16 | C18 | 1.384459 |
| C17 | C19 | 1.385633 |
| C17 | H42 | 1.081632 |
| C18 | C19 | 1.386453 |
| C18 | H43 | 1.081657 |
| C20 | C21 | 1.501570 |
| C20 | H45 | 1.094416 |
| C20 | H44 | 1.091843 |
| C21 | C22 | 1.388835 |
| C21 | C23 | 1.390399 |
| C22 | C25 | 1.384098 |
| C22 | H46 | 1.083374 |
| C23 | C26 | 1.385916 |
| C23 | H47 | 1.083600 |
| C24 | C25 | 1.394376 |
| C24 | C26 | 1.395629 |
| C25 | H48 | 1.083704 |
| C26 | H49 | 1.077278 |
| C28 | C29 | 1.492457 |
| C28 | C31 | 1.389465 |
| C28 | C30 | 1.388383 |
| C30 | C32 | 1.378612 |
| C31 | C33 | 1.378529 |
| C32 | C34 | 1.386141 |
| C32 | H52 | 1.081629 |
| C33 | C34 | 1.387119 |
| C33 | H53 | 1.081476 |
| C34 | H54 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.04055821Eh |
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 | -2014.66647649 | Eh |
| Nuclear Repulsion | 3311.83081541 | Eh |
| Electronic Energy | -5326.49729190 | Eh |
| One Electron Energy | -9343.73880958 | Eh |
| Two Electron Energy | 4017.24151768 | Eh |
| Potential Energy | -4022.32540979 | Eh |
| Kinetic Energy | 2007.65893330 | Eh |
| Virial Ratio | 2.00349041 | |
| Dispersion correction | -0.025395436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.59174 | -27.55305 | -1.96131 |
| y | -18.22678 | 18.36620 | 0.13942 |
| z | -13.14560 | 12.63827 | -0.50733 |
| μ [Debye] | 5.16150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66647649 | Eh |
| Final Single Point Energy | -2014.69187193 | |
| CPCM Dielectric | -0.04055821 | Eh |
| Nuclear Repulsion | 3311.83081541 | Eh |
| Dispersion correction | -0.025395436 | Eh |
Report data
This HTML file
