GENERAL INFO
| Title: | Flucycloxuron_Z_CONF347_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343749 |
| 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 | 1.731623 |
| F2 | C30 | 1.336274 |
| F3 | C31 | 1.334709 |
| O4 | N7 | 1.362327 |
| O4 | C20 | 1.414720 |
| O5 | C27 | 1.214626 |
| O6 | C29 | 1.214733 |
| N7 | C13 | 1.275612 |
| N8 | C27 | 1.347030 |
| N8 | C24 | 1.401257 |
| N8 | H50 | 1.015175 |
| N9 | C27 | 1.405596 |
| N9 | H51 | 1.012551 |
| N9 | C29 | 1.359587 |
| C10 | H35 | 1.086495 |
| C10 | C11 | 1.496925 |
| C10 | C12 | 1.501817 |
| C10 | C13 | 1.487542 |
| C11 | H37 | 1.082600 |
| C11 | C12 | 1.493449 |
| C11 | H36 | 1.083192 |
| C12 | H39 | 1.082851 |
| C12 | H38 | 1.082489 |
| C13 | C14 | 1.476361 |
| C14 | C16 | 1.394244 |
| C14 | C15 | 1.395433 |
| C15 | C17 | 1.384182 |
| C15 | H40 | 1.082074 |
| C16 | C18 | 1.385588 |
| C16 | H41 | 1.082193 |
| C17 | C19 | 1.386721 |
| C17 | H42 | 1.081848 |
| C18 | C19 | 1.385638 |
| C18 | H43 | 1.081732 |
| C20 | C21 | 1.503997 |
| C20 | H45 | 1.093689 |
| C20 | H44 | 1.092595 |
| C21 | C23 | 1.389471 |
| C21 | C22 | 1.390607 |
| C22 | C25 | 1.383953 |
| C22 | H46 | 1.083972 |
| C23 | C26 | 1.387017 |
| C23 | H47 | 1.083322 |
| C24 | C26 | 1.394898 |
| C24 | C25 | 1.395959 |
| C25 | H48 | 1.084106 |
| C26 | H49 | 1.077363 |
| C28 | C29 | 1.494583 |
| C28 | C31 | 1.388213 |
| C28 | C30 | 1.387308 |
| C30 | C32 | 1.378922 |
| C31 | C33 | 1.378393 |
| C32 | H52 | 1.081911 |
| C32 | C34 | 1.386612 |
| C33 | C34 | 1.387550 |
| C33 | H53 | 1.081880 |
| C34 | H54 | 1.081475 |
Solvation input
| CPCM Dielectric | -0.04055579Eh |
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 | -2014.66546587 | Eh |
| Nuclear Repulsion | 3244.53383865 | Eh |
| Electronic Energy | -5259.19930452 | Eh |
| One Electron Energy | -9209.04538340 | Eh |
| Two Electron Energy | 3949.84607887 | Eh |
| Potential Energy | -4022.29366563 | Eh |
| Kinetic Energy | 2007.62819976 | Eh |
| Virial Ratio | 2.00350526 | |
| Dispersion correction | -0.024651175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.12582 | -27.38964 | -2.26383 |
| y | -19.15786 | 18.98422 | -0.17364 |
| z | -10.71098 | 10.11837 | -0.59261 |
| μ [Debye] | 5.96443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66546587 | Eh |
| Final Single Point Energy | -2014.69011705 | |
| CPCM Dielectric | -0.04055579 | Eh |
| Nuclear Repulsion | 3244.53383865 | Eh |
| Dispersion correction | -0.024651175 | Eh |
Report data
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