GENERAL INFO
| Title: | Flucycloxuron_E_CONF357_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343962 |
| 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 | 1.732804 |
| F2 | C30 | 1.334049 |
| F3 | C31 | 1.336074 |
| O4 | C20 | 1.422887 |
| O4 | N7 | 1.379010 |
| O5 | C27 | 1.214343 |
| O6 | C29 | 1.215178 |
| N7 | C13 | 1.273384 |
| N8 | H50 | 1.015780 |
| N8 | C24 | 1.398306 |
| N8 | C27 | 1.346585 |
| N9 | C27 | 1.405778 |
| N9 | H51 | 1.012651 |
| N9 | C29 | 1.359752 |
| C10 | C12 | 1.506656 |
| C10 | C11 | 1.505256 |
| C10 | H35 | 1.083593 |
| C10 | C13 | 1.475607 |
| C11 | H37 | 1.082218 |
| C11 | C12 | 1.486971 |
| C11 | H36 | 1.082389 |
| C12 | H39 | 1.082901 |
| C12 | H38 | 1.082196 |
| C13 | C14 | 1.484438 |
| C14 | C15 | 1.391523 |
| C14 | C16 | 1.389775 |
| C15 | H40 | 1.083109 |
| C15 | C17 | 1.385559 |
| C16 | C18 | 1.387199 |
| C16 | H41 | 1.082687 |
| C17 | C19 | 1.386498 |
| C17 | H42 | 1.081724 |
| C18 | C19 | 1.385268 |
| C18 | H43 | 1.081627 |
| C20 | C21 | 1.500015 |
| C20 | H45 | 1.094540 |
| C20 | H44 | 1.091130 |
| C21 | C22 | 1.391555 |
| C21 | C23 | 1.389309 |
| C22 | H46 | 1.083283 |
| C22 | C25 | 1.382672 |
| C23 | C26 | 1.387165 |
| C23 | H47 | 1.083903 |
| C24 | C25 | 1.396960 |
| C24 | C26 | 1.394782 |
| C25 | H48 | 1.084172 |
| C26 | H49 | 1.077508 |
| C28 | C29 | 1.491603 |
| C28 | C31 | 1.386606 |
| C28 | C30 | 1.388261 |
| C30 | C32 | 1.378091 |
| C31 | C33 | 1.379057 |
| C32 | H52 | 1.081642 |
| C32 | C34 | 1.387641 |
| C33 | C34 | 1.386792 |
| C33 | H53 | 1.081586 |
| C34 | H54 | 1.081356 |
Solvation input
| CPCM Dielectric | -0.04081725Eh |
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 | -2014.66297579 | Eh |
| Nuclear Repulsion | 3466.96580174 | Eh |
| Electronic Energy | -5481.62877752 | Eh |
| One Electron Energy | -9653.59138308 | Eh |
| Two Electron Energy | 4171.96260556 | Eh |
| Potential Energy | -4022.32531113 | Eh |
| Kinetic Energy | 2007.66233534 | Eh |
| Virial Ratio | 2.00348696 | |
| Dispersion correction | -0.028572031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.33249 | 28.81751 | 2.48502 |
| y | -6.36386 | 4.86907 | -1.49478 |
| z | 11.74595 | -10.89812 | 0.84782 |
| μ [Debye] | 7.67965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66297579 | Eh |
| Final Single Point Energy | -2014.69154782 | |
| CPCM Dielectric | -0.04081725 | Eh |
| Nuclear Repulsion | 3466.96580174 | Eh |
| Dispersion correction | -0.028572031 | Eh |
Report data
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