GENERAL INFO
| Title: | Flucycloxuron_E_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343948 |
| 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 | 1.731919 |
| F2 | C30 | 1.333706 |
| F3 | C31 | 1.336627 |
| O4 | N7 | 1.366264 |
| O4 | C20 | 1.422547 |
| O5 | C27 | 1.214243 |
| O6 | C29 | 1.215586 |
| N7 | C13 | 1.271536 |
| N8 | C24 | 1.398092 |
| N8 | H50 | 1.015588 |
| N8 | C27 | 1.345902 |
| N9 | H51 | 1.012339 |
| N9 | C27 | 1.405462 |
| N9 | C29 | 1.359936 |
| C10 | C11 | 1.506230 |
| C10 | C12 | 1.506196 |
| C10 | C13 | 1.486168 |
| C10 | H35 | 1.082449 |
| C11 | C12 | 1.486529 |
| C11 | H37 | 1.082487 |
| C11 | H36 | 1.082790 |
| C12 | H39 | 1.082825 |
| C12 | H38 | 1.082468 |
| C13 | C14 | 1.482255 |
| C14 | C16 | 1.392692 |
| C14 | C15 | 1.393914 |
| C15 | H40 | 1.081954 |
| C15 | C17 | 1.385218 |
| C16 | C18 | 1.385982 |
| C16 | H41 | 1.082944 |
| C17 | H42 | 1.081724 |
| C17 | C19 | 1.386686 |
| C18 | C19 | 1.385214 |
| C18 | H43 | 1.081725 |
| C20 | C21 | 1.499441 |
| C20 | H45 | 1.090996 |
| C20 | H44 | 1.094327 |
| C21 | C23 | 1.390121 |
| C21 | C22 | 1.391219 |
| C22 | H46 | 1.083238 |
| C22 | C25 | 1.382286 |
| C23 | C26 | 1.387081 |
| C23 | H47 | 1.084167 |
| C24 | C26 | 1.394683 |
| C24 | C25 | 1.396187 |
| C25 | H48 | 1.084035 |
| C26 | H49 | 1.078107 |
| C28 | C29 | 1.490767 |
| C28 | C31 | 1.387726 |
| C28 | C30 | 1.388615 |
| C30 | C32 | 1.378038 |
| C31 | C33 | 1.378973 |
| C32 | H52 | 1.081636 |
| C32 | C34 | 1.387503 |
| C33 | H53 | 1.081555 |
| C33 | C34 | 1.386853 |
| C34 | H54 | 1.081426 |
Solvation input
| CPCM Dielectric | -0.03985003Eh |
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 | -2014.66427323 | Eh |
| Nuclear Repulsion | 3317.99356974 | Eh |
| Electronic Energy | -5332.65784298 | Eh |
| One Electron Energy | -9355.95111554 | Eh |
| Two Electron Energy | 4023.29327257 | Eh |
| Potential Energy | -4022.32305532 | Eh |
| Kinetic Energy | 2007.65878209 | Eh |
| Virial Ratio | 2.00348938 | |
| Dispersion correction | -0.025432863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.69995 | 19.38572 | 2.68577 |
| y | 8.35449 | -8.69078 | -0.33629 |
| z | -17.29352 | 16.25356 | -1.03996 |
| μ [Debye] | 7.37033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66427323 | Eh |
| Final Single Point Energy | -2014.6897061 | |
| CPCM Dielectric | -0.03985003 | Eh |
| Nuclear Repulsion | 3317.99356974 | Eh |
| Dispersion correction | -0.025432863 | Eh |
Report data
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