GENERAL INFO
| Title: | Flucycloxuron_E_CONF288_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344003 |
| 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 | 1.732523 |
| F2 | C30 | 1.333375 |
| F3 | C31 | 1.335948 |
| O4 | N7 | 1.368443 |
| O4 | C20 | 1.422837 |
| O5 | C27 | 1.214320 |
| O6 | C29 | 1.215003 |
| N7 | C13 | 1.272201 |
| N8 | C24 | 1.398642 |
| N8 | C27 | 1.346081 |
| N8 | H50 | 1.015566 |
| N9 | C27 | 1.405379 |
| N9 | H51 | 1.012555 |
| N9 | C29 | 1.360704 |
| C10 | C13 | 1.476256 |
| C10 | H35 | 1.083701 |
| C10 | C12 | 1.506094 |
| C10 | C11 | 1.505114 |
| C11 | H37 | 1.082219 |
| C11 | H36 | 1.082904 |
| C11 | C12 | 1.487823 |
| C12 | H39 | 1.082615 |
| C12 | H38 | 1.082242 |
| C13 | C14 | 1.484458 |
| C14 | C16 | 1.390495 |
| C14 | C15 | 1.391025 |
| C15 | H40 | 1.082692 |
| C15 | C17 | 1.386251 |
| C16 | C18 | 1.386750 |
| C16 | H41 | 1.082670 |
| C17 | C19 | 1.386001 |
| C17 | H42 | 1.081690 |
| C18 | C19 | 1.385372 |
| C18 | H43 | 1.081584 |
| C20 | H44 | 1.093686 |
| C20 | C21 | 1.500526 |
| C20 | H45 | 1.090998 |
| C21 | C22 | 1.388585 |
| C21 | C23 | 1.392536 |
| C22 | C25 | 1.388248 |
| C22 | H46 | 1.083662 |
| C23 | H47 | 1.082346 |
| C23 | C26 | 1.381595 |
| C24 | C25 | 1.394082 |
| C24 | C26 | 1.397174 |
| C25 | H48 | 1.076886 |
| C26 | H49 | 1.083740 |
| C28 | C30 | 1.389052 |
| C28 | C29 | 1.492290 |
| C28 | C31 | 1.388068 |
| C30 | C32 | 1.378373 |
| C31 | C33 | 1.378528 |
| C32 | H52 | 1.081526 |
| C32 | C34 | 1.387012 |
| C33 | H53 | 1.081435 |
| C33 | C34 | 1.386314 |
| C34 | H54 | 1.081318 |
Solvation input
| CPCM Dielectric | -0.04115404Eh |
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 | -2014.66581704 | Eh |
| Nuclear Repulsion | 3290.27513606 | Eh |
| Electronic Energy | -5304.94095310 | Eh |
| One Electron Energy | -9300.56361767 | Eh |
| Two Electron Energy | 3995.62266456 | Eh |
| Potential Energy | -4022.32985275 | Eh |
| Kinetic Energy | 2007.66403571 | Eh |
| Virial Ratio | 2.00348753 | |
| Dispersion correction | -0.025196453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.24181 | 23.68277 | 2.44096 |
| y | -10.80302 | 9.63129 | -1.17173 |
| z | -13.94405 | 13.77897 | -0.16508 |
| μ [Debye] | 6.89501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66581704 | Eh |
| Final Single Point Energy | -2014.69101349 | |
| CPCM Dielectric | -0.04115404 | Eh |
| Nuclear Repulsion | 3290.27513606 | Eh |
| Dispersion correction | -0.025196453 | Eh |
Report data
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