GENERAL INFO
| Title: | Flucycloxuron_Z_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343758 |
| 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 | 1.732008 |
| F2 | C30 | 1.333858 |
| F3 | C31 | 1.335610 |
| O4 | N7 | 1.362097 |
| O4 | C20 | 1.417937 |
| O5 | C27 | 1.214390 |
| O6 | C29 | 1.215668 |
| N7 | C13 | 1.275597 |
| N8 | C24 | 1.398694 |
| N8 | C27 | 1.345811 |
| N8 | H50 | 1.015784 |
| N9 | C29 | 1.359460 |
| N9 | H51 | 1.012740 |
| N9 | C27 | 1.407238 |
| C10 | C13 | 1.486482 |
| C10 | C12 | 1.502724 |
| C10 | H35 | 1.086238 |
| C10 | C11 | 1.496535 |
| C11 | H37 | 1.082382 |
| C11 | C12 | 1.492998 |
| C11 | H36 | 1.082996 |
| C12 | H39 | 1.082831 |
| C12 | H38 | 1.082384 |
| C13 | C14 | 1.476219 |
| C14 | C16 | 1.394100 |
| C14 | C15 | 1.395222 |
| C15 | C17 | 1.384400 |
| C15 | H40 | 1.081804 |
| C16 | C18 | 1.385510 |
| C16 | H41 | 1.082103 |
| C17 | C19 | 1.386429 |
| C17 | H42 | 1.081705 |
| C18 | C19 | 1.385565 |
| C18 | H43 | 1.081642 |
| C20 | H45 | 1.094184 |
| C20 | C21 | 1.501669 |
| C20 | H44 | 1.092338 |
| C21 | C22 | 1.386658 |
| C21 | C23 | 1.393440 |
| C22 | H46 | 1.083754 |
| C22 | C25 | 1.390202 |
| C23 | C26 | 1.380202 |
| C23 | H47 | 1.083610 |
| C24 | C25 | 1.392410 |
| C24 | C26 | 1.399017 |
| C25 | H48 | 1.077558 |
| C26 | H49 | 1.084088 |
| C28 | C29 | 1.492327 |
| C28 | C30 | 1.389335 |
| C28 | C31 | 1.387367 |
| C30 | C32 | 1.378042 |
| C31 | C33 | 1.379452 |
| C32 | H52 | 1.081508 |
| C32 | C34 | 1.387383 |
| C33 | H53 | 1.081553 |
| C33 | C34 | 1.386038 |
| C34 | H54 | 1.081366 |
Solvation input
| CPCM Dielectric | -0.04091583Eh |
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 | -2014.66618599 | Eh |
| Nuclear Repulsion | 3266.39664146 | Eh |
| Electronic Energy | -5281.06282744 | Eh |
| One Electron Energy | -9252.83366697 | Eh |
| Two Electron Energy | 3971.77083953 | Eh |
| Potential Energy | -4022.31463212 | Eh |
| Kinetic Energy | 2007.64844614 | Eh |
| Virial Ratio | 2.00349550 | |
| Dispersion correction | -0.024675738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.33506 | -27.57042 | -2.23535 |
| y | -19.61673 | 19.60522 | -0.01152 |
| z | -10.68961 | 9.31587 | -1.37374 |
| μ [Debye] | 6.66906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66618599 | Eh |
| Final Single Point Energy | -2014.69086172 | |
| CPCM Dielectric | -0.04091583 | Eh |
| Nuclear Repulsion | 3266.39664146 | Eh |
| Dispersion correction | -0.024675738 | Eh |
Report data
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