GENERAL INFO
| Title: | Flucycloxuron_E_CONF294_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343998 |
| 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 | 1.732683 |
| F2 | C30 | 1.332780 |
| F3 | C31 | 1.336407 |
| O4 | C20 | 1.413621 |
| O4 | N7 | 1.372007 |
| O5 | C27 | 1.215131 |
| O6 | C29 | 1.215882 |
| N7 | C13 | 1.271699 |
| N8 | C24 | 1.398984 |
| N8 | C27 | 1.345440 |
| N8 | H50 | 1.015757 |
| N9 | C27 | 1.404832 |
| N9 | H51 | 1.011777 |
| N9 | C29 | 1.361491 |
| C10 | C12 | 1.505540 |
| C10 | H35 | 1.083535 |
| C10 | C13 | 1.475852 |
| C10 | C11 | 1.506242 |
| C11 | C12 | 1.487936 |
| C11 | H37 | 1.082108 |
| C11 | H36 | 1.082680 |
| C12 | H38 | 1.082126 |
| C12 | H39 | 1.082677 |
| C13 | C14 | 1.484220 |
| C14 | C15 | 1.390800 |
| C14 | C16 | 1.390679 |
| C15 | C17 | 1.386442 |
| C15 | H40 | 1.082763 |
| C16 | H41 | 1.082671 |
| C16 | C18 | 1.386445 |
| C17 | C19 | 1.385766 |
| C17 | H42 | 1.081557 |
| C18 | C19 | 1.385769 |
| C18 | H43 | 1.081626 |
| C20 | C21 | 1.503261 |
| C20 | H45 | 1.092884 |
| C20 | H44 | 1.095335 |
| C21 | C23 | 1.387061 |
| C21 | C22 | 1.392377 |
| C22 | C25 | 1.381087 |
| C22 | H46 | 1.082961 |
| C23 | H47 | 1.083920 |
| C23 | C26 | 1.388983 |
| C24 | C26 | 1.392844 |
| C24 | C25 | 1.397872 |
| C25 | H48 | 1.084044 |
| C26 | H49 | 1.077263 |
| C28 | C29 | 1.491217 |
| C28 | C30 | 1.391495 |
| C28 | C31 | 1.390042 |
| C30 | C32 | 1.378363 |
| C31 | C33 | 1.378910 |
| C32 | H52 | 1.081535 |
| C32 | C34 | 1.386717 |
| C33 | H53 | 1.081512 |
| C33 | C34 | 1.386027 |
| C34 | H54 | 1.081316 |
Solvation input
| CPCM Dielectric | -0.04227156Eh |
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 | -2014.66595977 | Eh |
| Nuclear Repulsion | 3285.34408976 | Eh |
| Electronic Energy | -5300.01004953 | Eh |
| One Electron Energy | -9290.60533917 | Eh |
| Two Electron Energy | 3990.59528963 | Eh |
| Potential Energy | -4022.31536143 | Eh |
| Kinetic Energy | 2007.64940165 | Eh |
| Virial Ratio | 2.00349491 | |
| Dispersion correction | -0.025394889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.65322 | 23.03139 | 2.37816 |
| y | 4.52786 | -5.14727 | -0.61941 |
| z | -15.76731 | 15.02391 | -0.74340 |
| μ [Debye] | 6.52603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66595977 | Eh |
| Final Single Point Energy | -2014.69135466 | |
| CPCM Dielectric | -0.04227156 | Eh |
| Nuclear Repulsion | 3285.34408976 | Eh |
| Dispersion correction | -0.025394889 | Eh |
Report data
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