GENERAL INFO
| Title: | Flucycloxuron_Z_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343741 |
| 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 | 1.732460 |
| F2 | C30 | 1.336638 |
| F3 | C31 | 1.334037 |
| O4 | N7 | 1.366162 |
| O4 | C20 | 1.423840 |
| O5 | C27 | 1.214185 |
| O6 | C29 | 1.214734 |
| N7 | C13 | 1.275260 |
| N8 | C24 | 1.398050 |
| N8 | H50 | 1.014756 |
| N8 | C27 | 1.345949 |
| N9 | C27 | 1.405229 |
| N9 | H51 | 1.012285 |
| N9 | C29 | 1.360457 |
| C10 | C13 | 1.480653 |
| C10 | H35 | 1.082440 |
| C10 | C12 | 1.512950 |
| C10 | C11 | 1.501170 |
| C11 | H37 | 1.082238 |
| C11 | C12 | 1.485344 |
| C11 | H36 | 1.081258 |
| C12 | H39 | 1.082968 |
| C12 | H38 | 1.081817 |
| C13 | C14 | 1.481014 |
| C14 | C16 | 1.392471 |
| C14 | C15 | 1.393354 |
| C15 | H40 | 1.082454 |
| C15 | C17 | 1.385176 |
| C16 | H41 | 1.082182 |
| C16 | C18 | 1.386195 |
| C17 | H42 | 1.081495 |
| C17 | C19 | 1.386569 |
| C18 | C19 | 1.384988 |
| C18 | H43 | 1.081702 |
| C20 | C21 | 1.500058 |
| C20 | H44 | 1.093625 |
| C20 | H45 | 1.090928 |
| C21 | C23 | 1.389186 |
| C21 | C22 | 1.391909 |
| C22 | C25 | 1.381965 |
| C22 | H46 | 1.083573 |
| C23 | C26 | 1.387367 |
| C23 | H47 | 1.082888 |
| C24 | C25 | 1.396987 |
| C24 | C26 | 1.394479 |
| C25 | H48 | 1.084262 |
| C26 | H49 | 1.076884 |
| C28 | C30 | 1.387254 |
| C28 | C29 | 1.492501 |
| C28 | C31 | 1.387797 |
| C30 | C32 | 1.378635 |
| C31 | C33 | 1.378482 |
| C32 | H52 | 1.081661 |
| C32 | C34 | 1.386879 |
| C33 | H53 | 1.081688 |
| C33 | C34 | 1.387362 |
| C34 | H54 | 1.081461 |
Solvation input
| CPCM Dielectric | -0.04030548Eh |
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 | -2014.66576880 | Eh |
| Nuclear Repulsion | 3307.83975352 | Eh |
| Electronic Energy | -5322.50552232 | Eh |
| One Electron Energy | -9335.73539348 | Eh |
| Two Electron Energy | 4013.22987116 | Eh |
| Potential Energy | -4022.32925010 | Eh |
| Kinetic Energy | 2007.66348130 | Eh |
| Virial Ratio | 2.00348778 | |
| Dispersion correction | -0.025149951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.81507 | -25.93508 | -2.12001 |
| y | -19.00718 | 18.97348 | -0.03370 |
| z | 8.55639 | -7.23024 | 1.32615 |
| μ [Debye] | 6.35666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6657688 | Eh |
| Final Single Point Energy | -2014.69091875 | |
| CPCM Dielectric | -0.04030548 | Eh |
| Nuclear Repulsion | 3307.83975352 | Eh |
| Dispersion correction | -0.025149951 | Eh |
Report data
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