GENERAL INFO
| Title: | flumiclorac-pentyl_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363914 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721037 |
| F2 | C19 | 1.335635 |
| O3 | C15 | 1.202038 |
| O4 | C16 | 1.202792 |
| O5 | C28 | 1.405537 |
| O5 | C20 | 1.344585 |
| O6 | C29 | 1.315364 |
| O6 | C26 | 1.440589 |
| O7 | C29 | 1.204450 |
| N8 | C16 | 1.391598 |
| N8 | C17 | 1.403571 |
| N8 | C15 | 1.394521 |
| C9 | C10 | 1.528993 |
| C9 | H30 | 1.090559 |
| C9 | C11 | 1.530140 |
| C9 | H31 | 1.093625 |
| C10 | H33 | 1.093743 |
| C10 | C12 | 1.529636 |
| C10 | H32 | 1.090751 |
| C11 | C13 | 1.483720 |
| C11 | H35 | 1.092663 |
| C11 | H34 | 1.095120 |
| C12 | H36 | 1.095059 |
| C12 | H37 | 1.092608 |
| C12 | C14 | 1.483081 |
| C13 | C15 | 1.483762 |
| C13 | C14 | 1.333598 |
| C14 | C16 | 1.483031 |
| C17 | C19 | 1.382531 |
| C17 | C18 | 1.389495 |
| C18 | H38 | 1.081891 |
| C18 | C20 | 1.387716 |
| C19 | C22 | 1.379525 |
| C20 | C24 | 1.397936 |
| C21 | H39 | 1.092967 |
| C21 | C25 | 1.525269 |
| C21 | C23 | 1.525276 |
| C21 | H40 | 1.095589 |
| C22 | H43 | 1.082053 |
| C22 | C24 | 1.381539 |
| C23 | H41 | 1.095366 |
| C23 | H42 | 1.093363 |
| C23 | C26 | 1.514231 |
| C25 | H45 | 1.093130 |
| C25 | H44 | 1.092809 |
| C25 | C27 | 1.522094 |
| C26 | H46 | 1.091458 |
| C26 | H47 | 1.089571 |
| C27 | H48 | 1.092721 |
| C27 | H49 | 1.091017 |
| C27 | H50 | 1.091065 |
| C28 | C29 | 1.518271 |
| C28 | H51 | 1.092246 |
| C28 | H52 | 1.093881 |
Solvation input
| CPCM Dielectric | -0.03534043Eh |
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 | -1805.21455634 | Eh |
| Nuclear Repulsion | 3118.63764710 | Eh |
| Electronic Energy | -4923.85220344 | Eh |
| One Electron Energy | -8675.46206751 | Eh |
| Two Electron Energy | 3751.60986407 | Eh |
| Potential Energy | -3604.16762794 | Eh |
| Kinetic Energy | 1798.95307160 | Eh |
| Virial Ratio | 2.00348063 | |
| Dispersion correction | -0.030591668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.75224 | 18.22858 | -1.52366 |
| y | 9.30235 | -9.31132 | -0.00897 |
| z | 32.31742 | -31.40734 | 0.91007 |
| μ [Debye] | 4.51114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21455634 | Eh |
| Final Single Point Energy | -1805.24514801 | |
| CPCM Dielectric | -0.03534043 | Eh |
| Nuclear Repulsion | 3118.6376471 | Eh |
| Dispersion correction | -0.030591668 | Eh |
Report data
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