GENERAL INFO
| Title: | Flucycloxuron_E_CONF325_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343988 |
| 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 | 1.732112 |
| F2 | C30 | 1.336499 |
| F3 | C31 | 1.333187 |
| O4 | C20 | 1.419982 |
| O4 | N7 | 1.381444 |
| O5 | C27 | 1.214529 |
| O6 | C29 | 1.215253 |
| N7 | C13 | 1.272562 |
| N8 | C27 | 1.346306 |
| N8 | H50 | 1.015689 |
| N8 | C24 | 1.398706 |
| N9 | C27 | 1.405001 |
| N9 | H51 | 1.012329 |
| N9 | C29 | 1.360363 |
| C10 | C13 | 1.481105 |
| C10 | H35 | 1.083914 |
| C10 | C12 | 1.512526 |
| C10 | C11 | 1.495773 |
| C11 | C12 | 1.489900 |
| C11 | H36 | 1.081591 |
| C11 | H37 | 1.082460 |
| C12 | H39 | 1.083328 |
| C12 | H38 | 1.082555 |
| C13 | C14 | 1.481543 |
| C14 | C16 | 1.392506 |
| C14 | C15 | 1.392186 |
| C15 | C17 | 1.385755 |
| C15 | H40 | 1.081941 |
| C16 | C18 | 1.385960 |
| C16 | H41 | 1.082544 |
| C17 | C19 | 1.386118 |
| C17 | H42 | 1.081600 |
| C18 | C19 | 1.385397 |
| C18 | H43 | 1.081608 |
| C20 | C21 | 1.502134 |
| C20 | H44 | 1.095354 |
| C20 | H45 | 1.091573 |
| C21 | C23 | 1.390795 |
| C21 | C22 | 1.389341 |
| C22 | C25 | 1.384182 |
| C22 | H46 | 1.083589 |
| C23 | C26 | 1.385965 |
| C23 | H47 | 1.083952 |
| C24 | C25 | 1.395787 |
| C24 | C26 | 1.396285 |
| C25 | H48 | 1.084045 |
| C26 | H49 | 1.077263 |
| C28 | C31 | 1.389467 |
| C28 | C29 | 1.491826 |
| C28 | C30 | 1.388478 |
| C30 | C32 | 1.378946 |
| C31 | C33 | 1.378145 |
| C32 | C34 | 1.386478 |
| C32 | H52 | 1.081552 |
| C33 | C34 | 1.386989 |
| C33 | H53 | 1.081649 |
| C34 | H54 | 1.081365 |
Solvation input
| CPCM Dielectric | -0.03984979Eh |
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 | -2014.66186276 | Eh |
| Nuclear Repulsion | 3466.44551846 | Eh |
| Electronic Energy | -5481.10738123 | Eh |
| One Electron Energy | -9652.82062752 | Eh |
| Two Electron Energy | 4171.71324630 | Eh |
| Potential Energy | -4022.31149809 | Eh |
| Kinetic Energy | 2007.64963532 | Eh |
| Virial Ratio | 2.00349275 | |
| Dispersion correction | -0.028747001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.65912 | 24.50142 | 2.84230 |
| y | -6.32635 | 5.14303 | -1.18332 |
| z | -17.65363 | 17.24439 | -0.40923 |
| μ [Debye] | 7.89447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66186276 | Eh |
| Final Single Point Energy | -2014.69060976 | |
| CPCM Dielectric | -0.03984979 | Eh |
| Nuclear Repulsion | 3466.44551846 | Eh |
| Dispersion correction | -0.028747001 | Eh |
Report data
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