GENERAL INFO
| Title: | fluoxastrobin_Z_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/231424 |
| 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 | 1.724063 |
| F2 | C23 | 1.331151 |
| O3 | C17 | 1.427346 |
| O3 | C15 | 1.334082 |
| O4 | C13 | 1.378810 |
| O4 | C22 | 1.335059 |
| O5 | C19 | 1.419087 |
| O5 | N8 | 1.369807 |
| O6 | C25 | 1.374121 |
| O6 | C24 | 1.335966 |
| O7 | C32 | 1.418392 |
| O7 | N9 | 1.345196 |
| N8 | C15 | 1.275075 |
| N9 | C14 | 1.274066 |
| N10 | C28 | 1.320705 |
| N10 | C22 | 1.316196 |
| N11 | C28 | 1.320109 |
| N11 | C24 | 1.317090 |
| C12 | C14 | 1.477479 |
| C12 | C16 | 1.392969 |
| C12 | C13 | 1.392516 |
| C13 | C18 | 1.382255 |
| C14 | C15 | 1.476160 |
| C16 | C20 | 1.385365 |
| C16 | H33 | 1.081737 |
| C17 | C19 | 1.504841 |
| C17 | H35 | 1.092905 |
| C17 | H34 | 1.088476 |
| C18 | C21 | 1.386369 |
| C18 | H36 | 1.082430 |
| C19 | H38 | 1.095474 |
| C19 | H37 | 1.089430 |
| C20 | C21 | 1.387426 |
| C20 | H39 | 1.081780 |
| C21 | H40 | 1.081903 |
| C22 | C23 | 1.382558 |
| C23 | C24 | 1.381631 |
| C25 | C26 | 1.388240 |
| C25 | C27 | 1.382371 |
| C26 | C29 | 1.385356 |
| C27 | C30 | 1.386653 |
| C27 | H41 | 1.082547 |
| C28 | H44 | 1.082226 |
| C29 | C31 | 1.387021 |
| C29 | H42 | 1.081610 |
| C30 | C31 | 1.386882 |
| C30 | H43 | 1.081507 |
| C31 | H45 | 1.081688 |
| C32 | H48 | 1.091737 |
| C32 | H47 | 1.091553 |
| C32 | H46 | 1.088216 |
Solvation input
| CPCM Dielectric | -0.03865304Eh |
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 | -1965.04800492 | Eh |
| Nuclear Repulsion | 3506.33724334 | Eh |
| Electronic Energy | -5471.38524826 | Eh |
| One Electron Energy | -9670.01655994 | Eh |
| Two Electron Energy | 4198.63131167 | Eh |
| Potential Energy | -3923.57100437 | Eh |
| Kinetic Energy | 1958.52299945 | Eh |
| Virial Ratio | 2.00333160 | |
| Dispersion correction | -0.027319984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.18369 | 13.26828 | -0.91541 |
| y | -0.84042 | 1.39621 | 0.55579 |
| z | -19.34355 | 18.83257 | -0.51098 |
| μ [Debye] | 3.01605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.04800492 | Eh |
| CPCM Dielectric | -0.03865304 | Eh |
| Nuclear Repulsion | 3506.33724334 | Eh |
| Dispersion correction | -0.027319984 | Eh |
Report data
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