GENERAL INFO
| Title: | Flucycloxuron_E_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343982 |
| 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 | 1.732115 |
| F2 | C30 | 1.336005 |
| F3 | C31 | 1.334522 |
| O4 | C20 | 1.419270 |
| O4 | N7 | 1.381381 |
| O5 | C27 | 1.214342 |
| O6 | C29 | 1.214570 |
| N7 | C13 | 1.272736 |
| N8 | C24 | 1.399979 |
| N8 | H50 | 1.015116 |
| N8 | C27 | 1.346480 |
| N9 | H51 | 1.012696 |
| N9 | C29 | 1.359773 |
| N9 | C27 | 1.404045 |
| C10 | C13 | 1.481269 |
| C10 | H35 | 1.083736 |
| C10 | C11 | 1.511045 |
| C10 | C12 | 1.495644 |
| C11 | H36 | 1.083363 |
| C11 | H37 | 1.082491 |
| C11 | C12 | 1.489348 |
| C12 | H39 | 1.081566 |
| C12 | H38 | 1.082456 |
| C13 | C14 | 1.480936 |
| C14 | C16 | 1.392516 |
| C14 | C15 | 1.392114 |
| C15 | C17 | 1.385455 |
| C15 | H40 | 1.081771 |
| C16 | H41 | 1.082624 |
| C16 | C18 | 1.385903 |
| C17 | C19 | 1.386022 |
| C17 | H42 | 1.081589 |
| C18 | C19 | 1.385431 |
| C18 | H43 | 1.081619 |
| C20 | C21 | 1.502156 |
| C20 | H44 | 1.091625 |
| C20 | H45 | 1.095280 |
| C21 | C22 | 1.388794 |
| C21 | C23 | 1.391090 |
| C22 | H46 | 1.083468 |
| C22 | C25 | 1.385110 |
| C23 | C26 | 1.384877 |
| C23 | H47 | 1.083905 |
| C24 | C25 | 1.394015 |
| C24 | C26 | 1.395727 |
| C25 | H48 | 1.083926 |
| C26 | H49 | 1.077820 |
| C28 | C30 | 1.386698 |
| C28 | C31 | 1.387448 |
| C28 | C29 | 1.492144 |
| C30 | C32 | 1.378957 |
| C31 | C33 | 1.378231 |
| C32 | C34 | 1.386812 |
| C32 | H52 | 1.081586 |
| C33 | H53 | 1.081482 |
| C33 | C34 | 1.387681 |
| C34 | H54 | 1.081354 |
Solvation input
| CPCM Dielectric | -0.03994484Eh |
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 | -2014.66169066 | Eh |
| Nuclear Repulsion | 3477.84934033 | Eh |
| Electronic Energy | -5492.51103100 | Eh |
| One Electron Energy | -9675.74769389 | Eh |
| Two Electron Energy | 4183.23666289 | Eh |
| Potential Energy | -4022.33305537 | Eh |
| Kinetic Energy | 2007.67136471 | Eh |
| Virial Ratio | 2.00348181 | |
| Dispersion correction | -0.028981600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.06191 | 27.75145 | 2.68954 |
| y | -6.75808 | 5.59661 | -1.16148 |
| z | 13.93344 | -13.19065 | 0.74279 |
| μ [Debye] | 7.68212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66169066 | Eh |
| Final Single Point Energy | -2014.69067226 | |
| CPCM Dielectric | -0.03994484 | Eh |
| Nuclear Repulsion | 3477.84934033 | Eh |
| Dispersion correction | -0.028981600 | Eh |
Report data
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