GENERAL INFO
| Title: | Flucycloxuron_Z_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343806 |
| 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 | 1.732128 |
| F2 | C30 | 1.335837 |
| F3 | C31 | 1.334398 |
| O4 | N7 | 1.360279 |
| O4 | C20 | 1.421610 |
| O5 | C27 | 1.214363 |
| O6 | C29 | 1.215226 |
| N7 | C13 | 1.275025 |
| N8 | H50 | 1.015446 |
| N8 | C24 | 1.398820 |
| N8 | C27 | 1.345857 |
| N9 | H51 | 1.012452 |
| N9 | C29 | 1.359627 |
| N9 | C27 | 1.404654 |
| C10 | C13 | 1.487093 |
| C10 | C12 | 1.497746 |
| C10 | H35 | 1.085682 |
| C10 | C11 | 1.500702 |
| C11 | C12 | 1.492873 |
| C11 | H36 | 1.082752 |
| C11 | H37 | 1.082062 |
| C12 | H38 | 1.082365 |
| C12 | H39 | 1.082774 |
| C13 | C14 | 1.477122 |
| C14 | C15 | 1.395885 |
| C14 | C16 | 1.393269 |
| C15 | C17 | 1.383362 |
| C15 | H40 | 1.081989 |
| C16 | C18 | 1.386059 |
| C16 | H41 | 1.082010 |
| C17 | C19 | 1.386852 |
| C17 | H42 | 1.081613 |
| C18 | H43 | 1.081558 |
| C18 | C19 | 1.384878 |
| C20 | H45 | 1.094233 |
| C20 | C21 | 1.500081 |
| C20 | H44 | 1.091427 |
| C21 | C22 | 1.389026 |
| C21 | C23 | 1.390510 |
| C22 | C25 | 1.383799 |
| C22 | H46 | 1.083461 |
| C23 | H47 | 1.083987 |
| C23 | C26 | 1.385716 |
| C24 | C25 | 1.394967 |
| C24 | C26 | 1.395976 |
| C25 | H48 | 1.083878 |
| C26 | H49 | 1.077407 |
| C28 | C29 | 1.491402 |
| C28 | C31 | 1.388476 |
| C28 | C30 | 1.387391 |
| C30 | C32 | 1.378638 |
| C31 | C33 | 1.378467 |
| C32 | C34 | 1.386347 |
| C32 | H52 | 1.081646 |
| C33 | C34 | 1.387455 |
| C33 | H53 | 1.081581 |
| C34 | H54 | 1.081362 |
Solvation input
| CPCM Dielectric | -0.04011064Eh |
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 | -2014.66614677 | Eh |
| Nuclear Repulsion | 3327.98384246 | Eh |
| Electronic Energy | -5342.64998923 | Eh |
| One Electron Energy | -9375.95052424 | Eh |
| Two Electron Energy | 4033.30053501 | Eh |
| Potential Energy | -4022.34297339 | Eh |
| Kinetic Energy | 2007.67682662 | Eh |
| Virial Ratio | 2.00348130 | |
| Dispersion correction | -0.025797517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.18456 | -25.33668 | -2.15212 |
| y | -18.06360 | 18.32569 | 0.26209 |
| z | -13.48088 | 12.92024 | -0.56063 |
| μ [Debye] | 5.69194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66614677 | Eh |
| Final Single Point Energy | -2014.69194429 | |
| CPCM Dielectric | -0.04011064 | Eh |
| Nuclear Repulsion | 3327.98384246 | Eh |
| Dispersion correction | -0.025797517 | Eh |
Report data
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