GENERAL INFO
| Title: | Flucycloxuron_Z_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343782 |
| 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 | 1.732062 |
| F2 | C30 | 1.333144 |
| F3 | C31 | 1.336244 |
| O4 | N7 | 1.360272 |
| O4 | C20 | 1.425571 |
| O5 | C27 | 1.214240 |
| O6 | C29 | 1.215732 |
| N7 | C13 | 1.274657 |
| N8 | H50 | 1.016042 |
| N8 | C24 | 1.398093 |
| N8 | C27 | 1.346158 |
| N9 | C27 | 1.405309 |
| N9 | H51 | 1.012368 |
| N9 | C29 | 1.360404 |
| C10 | C12 | 1.496322 |
| C10 | C13 | 1.486275 |
| C10 | H35 | 1.086003 |
| C10 | C11 | 1.503303 |
| C11 | C12 | 1.493501 |
| C11 | H36 | 1.082948 |
| C11 | H37 | 1.082414 |
| C12 | H39 | 1.082989 |
| C12 | H38 | 1.082371 |
| C13 | C14 | 1.476428 |
| C14 | C16 | 1.394419 |
| C14 | C15 | 1.393745 |
| C15 | C17 | 1.385373 |
| C15 | H40 | 1.082473 |
| C16 | C18 | 1.384948 |
| C16 | H41 | 1.082274 |
| C17 | H42 | 1.081686 |
| C17 | C19 | 1.386113 |
| C18 | C19 | 1.386005 |
| C18 | H43 | 1.081745 |
| C20 | C21 | 1.498913 |
| C20 | H45 | 1.093839 |
| C20 | H44 | 1.090761 |
| C21 | C22 | 1.391671 |
| C21 | C23 | 1.389222 |
| C22 | C25 | 1.381648 |
| C22 | H46 | 1.082967 |
| C23 | C26 | 1.387645 |
| C23 | H47 | 1.083973 |
| C24 | C25 | 1.396652 |
| C24 | C26 | 1.394531 |
| C25 | H48 | 1.083956 |
| C26 | H49 | 1.077696 |
| C28 | C29 | 1.490183 |
| C28 | C30 | 1.389699 |
| C28 | C31 | 1.388638 |
| C30 | C32 | 1.377907 |
| C31 | C33 | 1.378843 |
| C32 | H52 | 1.081598 |
| C32 | C34 | 1.387171 |
| C33 | H53 | 1.081584 |
| C33 | C34 | 1.386387 |
| C34 | H54 | 1.081375 |
Solvation input
| CPCM Dielectric | -0.04007348Eh |
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 | -2014.66592255 | Eh |
| Nuclear Repulsion | 3325.20057385 | Eh |
| Electronic Energy | -5339.86649641 | Eh |
| One Electron Energy | -9370.38018717 | Eh |
| Two Electron Energy | 4030.51369077 | Eh |
| Potential Energy | -4022.33495606 | Eh |
| Kinetic Energy | 2007.66903350 | Eh |
| Virial Ratio | 2.00348508 | |
| Dispersion correction | -0.025434004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.88932 | -27.63090 | -1.74158 |
| y | -19.65875 | 20.26485 | 0.60610 |
| z | -10.53270 | 9.91122 | -0.62148 |
| μ [Debye] | 4.94619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66592255 | Eh |
| Final Single Point Energy | -2014.69135656 | |
| CPCM Dielectric | -0.04007348 | Eh |
| Nuclear Repulsion | 3325.20057385 | Eh |
| Dispersion correction | -0.025434004 | Eh |
Report data
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