GENERAL INFO
| Title: | Flucycloxuron_Z_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343747 |
| 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 | 1.732067 |
| F2 | C30 | 1.334192 |
| F3 | C31 | 1.336706 |
| O4 | N7 | 1.362926 |
| O4 | C20 | 1.414314 |
| O5 | C27 | 1.214509 |
| O6 | C29 | 1.214939 |
| N7 | C13 | 1.275424 |
| N8 | C24 | 1.399678 |
| N8 | C27 | 1.345890 |
| N8 | H50 | 1.015674 |
| N9 | H51 | 1.012686 |
| N9 | C29 | 1.359156 |
| N9 | C27 | 1.405350 |
| C10 | C11 | 1.501752 |
| C10 | H35 | 1.086471 |
| C10 | C12 | 1.496883 |
| C10 | C13 | 1.486989 |
| C11 | C12 | 1.493216 |
| C11 | H37 | 1.082381 |
| C11 | H36 | 1.082773 |
| C12 | H39 | 1.083014 |
| C12 | H38 | 1.082438 |
| C13 | C14 | 1.476276 |
| C14 | C16 | 1.393923 |
| C14 | C15 | 1.395421 |
| C15 | C17 | 1.384479 |
| C15 | H40 | 1.081970 |
| C16 | C18 | 1.385785 |
| C16 | H41 | 1.082163 |
| C17 | H42 | 1.081829 |
| C17 | C19 | 1.386551 |
| C18 | H43 | 1.081662 |
| C18 | C19 | 1.385617 |
| C20 | C21 | 1.502760 |
| C20 | H44 | 1.094219 |
| C20 | H45 | 1.092856 |
| C21 | C23 | 1.389823 |
| C21 | C22 | 1.389660 |
| C22 | C25 | 1.386692 |
| C22 | H46 | 1.083312 |
| C23 | C26 | 1.383273 |
| C23 | H47 | 1.083714 |
| C24 | C25 | 1.395196 |
| C24 | C26 | 1.395527 |
| C25 | H48 | 1.077195 |
| C26 | H49 | 1.083782 |
| C28 | C29 | 1.492292 |
| C28 | C30 | 1.387953 |
| C28 | C31 | 1.387192 |
| C30 | C32 | 1.378108 |
| C31 | C33 | 1.379181 |
| C32 | C34 | 1.387432 |
| C32 | H52 | 1.081639 |
| C33 | C34 | 1.386776 |
| C33 | H53 | 1.081518 |
| C34 | H54 | 1.081375 |
Solvation input
| CPCM Dielectric | -0.04045563Eh |
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 | -2014.66568831 | Eh |
| Nuclear Repulsion | 3252.55344796 | Eh |
| Electronic Energy | -5267.21913627 | Eh |
| One Electron Energy | -9225.12397717 | Eh |
| Two Electron Energy | 3957.90484090 | Eh |
| Potential Energy | -4022.32029089 | Eh |
| Kinetic Energy | 2007.65460258 | Eh |
| Virial Ratio | 2.00349218 | |
| Dispersion correction | -0.024694819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.33791 | -27.58139 | -2.24347 |
| y | -21.65220 | 21.42803 | -0.22417 |
| z | 5.03904 | -4.63873 | 0.40031 |
| μ [Debye] | 5.82048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66568831 | Eh |
| Final Single Point Energy | -2014.69038313 | |
| CPCM Dielectric | -0.04045563 | Eh |
| Nuclear Repulsion | 3252.55344796 | Eh |
| Dispersion correction | -0.024694819 | Eh |
Report data
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