GENERAL INFO
| Title: | fluoxastrobin_Z_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/231364 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H16ClFN4O5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.726181 |
| F2 | C23 | 1.330075 |
| O3 | C17 | 1.425680 |
| O3 | C15 | 1.333581 |
| O4 | C13 | 1.376462 |
| O4 | C22 | 1.336078 |
| O5 | C19 | 1.417862 |
| O5 | N8 | 1.372080 |
| O6 | C25 | 1.374199 |
| O6 | C24 | 1.337921 |
| O7 | C32 | 1.419838 |
| O7 | N9 | 1.343094 |
| N8 | C15 | 1.275142 |
| N9 | C14 | 1.274949 |
| N10 | C28 | 1.319557 |
| N10 | C22 | 1.317480 |
| N11 | C28 | 1.320612 |
| N11 | C24 | 1.316646 |
| C12 | C14 | 1.481132 |
| C12 | C13 | 1.394427 |
| C12 | C16 | 1.392657 |
| C13 | C18 | 1.382902 |
| C14 | C15 | 1.479615 |
| C16 | C20 | 1.385188 |
| C16 | H33 | 1.083294 |
| C17 | C19 | 1.504616 |
| C17 | H35 | 1.093298 |
| C17 | H34 | 1.089160 |
| C18 | C21 | 1.386196 |
| C18 | H36 | 1.082492 |
| C19 | H38 | 1.096335 |
| C19 | H37 | 1.089696 |
| C20 | C21 | 1.387161 |
| C20 | H39 | 1.081576 |
| C21 | H40 | 1.081945 |
| C22 | C23 | 1.382082 |
| C23 | C24 | 1.382863 |
| C25 | C26 | 1.390945 |
| C25 | C27 | 1.381890 |
| C26 | C29 | 1.385312 |
| C27 | C30 | 1.387147 |
| C27 | H41 | 1.082452 |
| C28 | H44 | 1.082483 |
| C29 | C31 | 1.387258 |
| C29 | H42 | 1.081809 |
| C30 | C31 | 1.386799 |
| C30 | H43 | 1.081600 |
| C31 | H45 | 1.081737 |
| C32 | H47 | 1.092406 |
| C32 | H46 | 1.091063 |
| C32 | H48 | 1.088498 |
Solvation input
| CPCM Dielectric | -0.03982621Eh |
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 | -1965.04408152 | Eh |
| Nuclear Repulsion | 3637.68263451 | Eh |
| Electronic Energy | -5602.72671604 | Eh |
| One Electron Energy | -9932.27876478 | Eh |
| Two Electron Energy | 4329.55204874 | Eh |
| Potential Energy | -3923.54861835 | Eh |
| Kinetic Energy | 1958.50453683 | Eh |
| Virial Ratio | 2.00333905 | |
| Dispersion correction | -0.030434564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.76592 | 6.06699 | 0.30107 |
| y | -0.84666 | -0.71493 | -1.56159 |
| z | -11.53529 | 10.16694 | -1.36835 |
| μ [Debye] | 5.33268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.04408152 | Eh |
| CPCM Dielectric | -0.03982621 | Eh |
| Nuclear Repulsion | 3637.68263451 | Eh |
| Dispersion correction | -0.030434564 | Eh |
Report data
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