GENERAL INFO
| Title: | fluoxastrobin_Z_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/231389 |
| 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 | 1.724165 |
| F2 | C23 | 1.329518 |
| O3 | C17 | 1.427718 |
| O3 | C15 | 1.332527 |
| O4 | C13 | 1.379474 |
| O4 | C22 | 1.338039 |
| O5 | C19 | 1.418582 |
| O5 | N8 | 1.367314 |
| O6 | C25 | 1.373532 |
| O6 | C24 | 1.334902 |
| O7 | C32 | 1.419369 |
| O7 | N9 | 1.344117 |
| N8 | C15 | 1.275312 |
| N9 | C14 | 1.274412 |
| N10 | C28 | 1.319340 |
| N10 | C22 | 1.318738 |
| N11 | C28 | 1.322396 |
| N11 | C24 | 1.315873 |
| C12 | C14 | 1.481766 |
| C12 | C13 | 1.392803 |
| C12 | C16 | 1.390028 |
| C13 | C18 | 1.381668 |
| C14 | C15 | 1.472495 |
| C16 | C20 | 1.386344 |
| C16 | H33 | 1.081780 |
| C17 | C19 | 1.503900 |
| C17 | H34 | 1.092698 |
| C17 | H35 | 1.088931 |
| C18 | C21 | 1.387203 |
| C18 | H36 | 1.082197 |
| C19 | H37 | 1.095813 |
| C19 | H38 | 1.089450 |
| C20 | C21 | 1.386645 |
| C20 | H39 | 1.081731 |
| C21 | H40 | 1.081824 |
| C22 | C23 | 1.381142 |
| C23 | C24 | 1.384224 |
| C25 | C26 | 1.385963 |
| C25 | C27 | 1.383955 |
| C26 | C29 | 1.386594 |
| C27 | C30 | 1.385515 |
| C27 | H41 | 1.082911 |
| C28 | H44 | 1.082132 |
| C29 | C31 | 1.386090 |
| C29 | H42 | 1.081302 |
| C30 | C31 | 1.387801 |
| C30 | H43 | 1.081507 |
| C31 | H45 | 1.081617 |
| C32 | H47 | 1.090904 |
| C32 | H48 | 1.089947 |
| C32 | H46 | 1.087380 |
Solvation input
| CPCM Dielectric | -0.03980726Eh |
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 | -1965.04710318 | Eh |
| Nuclear Repulsion | 3552.42964035 | Eh |
| Electronic Energy | -5517.47674353 | Eh |
| One Electron Energy | -9760.81633182 | Eh |
| Two Electron Energy | 4243.33958828 | Eh |
| Potential Energy | -3923.57580054 | Eh |
| Kinetic Energy | 1958.52869736 | Eh |
| Virial Ratio | 2.00332822 | |
| Dispersion correction | -0.029349268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.43401 | 13.38407 | 0.95005 |
| y | 13.01192 | -11.79033 | 1.22159 |
| z | -17.65139 | 15.75497 | -1.89642 |
| μ [Debye] | 6.22159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.04710318 | Eh |
| CPCM Dielectric | -0.03980726 | Eh |
| Nuclear Repulsion | 3552.42964035 | Eh |
| Dispersion correction | -0.029349268 | Eh |
Report data
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