GENERAL INFO
| Title: | Flucycloxuron_E_CONF341_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343976 |
| 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 | 1.732620 |
| F2 | C30 | 1.333744 |
| F3 | C31 | 1.336352 |
| O4 | C20 | 1.421004 |
| O4 | N7 | 1.377668 |
| O5 | C27 | 1.214024 |
| O6 | C29 | 1.215154 |
| N7 | C13 | 1.272810 |
| N8 | C24 | 1.400488 |
| N8 | H50 | 1.014828 |
| N8 | C27 | 1.346187 |
| N9 | H51 | 1.012363 |
| N9 | C27 | 1.404251 |
| N9 | C29 | 1.360432 |
| C10 | C12 | 1.505857 |
| C10 | C11 | 1.505231 |
| C10 | H35 | 1.083399 |
| C10 | C13 | 1.475067 |
| C11 | H37 | 1.082139 |
| C11 | C12 | 1.486377 |
| C11 | H36 | 1.082242 |
| C12 | H39 | 1.082666 |
| C12 | H38 | 1.082051 |
| C13 | C14 | 1.484189 |
| C14 | C16 | 1.389317 |
| C14 | C15 | 1.391782 |
| C15 | H40 | 1.082896 |
| C15 | C17 | 1.385416 |
| C16 | C18 | 1.387494 |
| C16 | H41 | 1.082538 |
| C17 | C19 | 1.386221 |
| C17 | H42 | 1.081542 |
| C18 | C19 | 1.385036 |
| C18 | H43 | 1.081495 |
| C20 | H45 | 1.094381 |
| C20 | C21 | 1.500599 |
| C20 | H44 | 1.091197 |
| C21 | C23 | 1.389051 |
| C21 | C22 | 1.391400 |
| C22 | H46 | 1.083214 |
| C22 | C25 | 1.382134 |
| C23 | H47 | 1.082798 |
| C23 | C26 | 1.387897 |
| C24 | C26 | 1.392491 |
| C24 | C25 | 1.394982 |
| C25 | H48 | 1.083028 |
| C26 | H49 | 1.078038 |
| C28 | C31 | 1.388418 |
| C28 | C29 | 1.491484 |
| C28 | C30 | 1.389437 |
| C30 | C32 | 1.378282 |
| C31 | C33 | 1.378825 |
| C32 | C34 | 1.387184 |
| C32 | H52 | 1.081455 |
| C33 | H53 | 1.081481 |
| C33 | C34 | 1.386275 |
| C34 | H54 | 1.081290 |
Solvation input
| CPCM Dielectric | -0.04180058Eh |
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 | -2014.66365140 | Eh |
| Nuclear Repulsion | 3427.41164143 | Eh |
| Electronic Energy | -5442.07529283 | Eh |
| One Electron Energy | -9574.68507563 | Eh |
| Two Electron Energy | 4132.60978280 | Eh |
| Potential Energy | -4022.34503318 | Eh |
| Kinetic Energy | 2007.68138178 | Eh |
| Virial Ratio | 2.00347778 | |
| Dispersion correction | -0.027824225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.31048 | 31.75828 | 2.44780 |
| y | -4.49050 | 3.58445 | -0.90605 |
| z | 11.34246 | -10.86566 | 0.47679 |
| μ [Debye] | 6.74415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6636514 | Eh |
| Final Single Point Energy | -2014.69147562 | |
| CPCM Dielectric | -0.04180058 | Eh |
| Nuclear Repulsion | 3427.41164143 | Eh |
| Dispersion correction | -0.027824225 | Eh |
Report data
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