GENERAL INFO
| Title: | Flucycloxuron_Z_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343732 |
| 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 | 1.731846 |
| F2 | C30 | 1.336534 |
| F3 | C31 | 1.333824 |
| O4 | N7 | 1.361032 |
| O4 | C20 | 1.425069 |
| O5 | C27 | 1.214098 |
| O6 | C29 | 1.214636 |
| N7 | C13 | 1.274671 |
| N8 | C27 | 1.346814 |
| N8 | C24 | 1.399873 |
| N8 | H50 | 1.014962 |
| N9 | C27 | 1.404509 |
| N9 | H51 | 1.012658 |
| N9 | C29 | 1.360330 |
| C10 | C13 | 1.486508 |
| C10 | H35 | 1.085981 |
| C10 | C11 | 1.496374 |
| C10 | C12 | 1.503263 |
| C11 | H37 | 1.082383 |
| C11 | C12 | 1.493270 |
| C11 | H36 | 1.082989 |
| C12 | H39 | 1.082909 |
| C12 | H38 | 1.082369 |
| C13 | C14 | 1.476478 |
| C14 | C15 | 1.393766 |
| C14 | C16 | 1.394827 |
| C15 | C17 | 1.385352 |
| C15 | H40 | 1.082339 |
| C16 | C18 | 1.384553 |
| C16 | H41 | 1.082162 |
| C17 | H42 | 1.081633 |
| C17 | C19 | 1.385981 |
| C18 | C19 | 1.386197 |
| C18 | H43 | 1.081746 |
| C20 | C21 | 1.499182 |
| C20 | H44 | 1.093806 |
| C20 | H45 | 1.090928 |
| C21 | C23 | 1.388998 |
| C21 | C22 | 1.391869 |
| C22 | C25 | 1.382270 |
| C22 | H46 | 1.083812 |
| C23 | C26 | 1.387245 |
| C23 | H47 | 1.083157 |
| C24 | C25 | 1.396398 |
| C24 | C26 | 1.393301 |
| C25 | H48 | 1.084045 |
| C26 | H49 | 1.078284 |
| C28 | C31 | 1.387859 |
| C28 | C30 | 1.387075 |
| C28 | C29 | 1.492808 |
| C30 | C32 | 1.378984 |
| C31 | C33 | 1.378220 |
| C32 | C34 | 1.386821 |
| C32 | H52 | 1.081545 |
| C33 | C34 | 1.387208 |
| C33 | H53 | 1.081667 |
| C34 | H54 | 1.081416 |
Solvation input
| CPCM Dielectric | -0.04032705Eh |
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 | -2014.66581139 | Eh |
| Nuclear Repulsion | 3335.49066991 | Eh |
| Electronic Energy | -5350.15648130 | Eh |
| One Electron Energy | -9391.10392579 | Eh |
| Two Electron Energy | 4040.94744449 | Eh |
| Potential Energy | -4022.33255608 | Eh |
| Kinetic Energy | 2007.66674469 | Eh |
| Virial Ratio | 2.00348617 | |
| Dispersion correction | -0.025763672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.31635 | -25.41925 | -2.10290 |
| y | -21.52444 | 21.31209 | -0.21235 |
| z | 6.07245 | -4.94709 | 1.12536 |
| μ [Debye] | 6.08638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66581139 | Eh |
| Final Single Point Energy | -2014.69157506 | |
| CPCM Dielectric | -0.04032705 | Eh |
| Nuclear Repulsion | 3335.49066991 | Eh |
| Dispersion correction | -0.025763672 | Eh |
Report data
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