GENERAL INFO
| Title: | flumiclorac-pentyl_CONF306_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363947 |
| 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 | 1.720938 |
| F2 | C19 | 1.335221 |
| O3 | C15 | 1.202505 |
| O4 | C16 | 1.202347 |
| O5 | C28 | 1.405076 |
| O5 | C20 | 1.345990 |
| O6 | C26 | 1.440389 |
| O6 | C29 | 1.319726 |
| O7 | C29 | 1.202628 |
| N8 | C16 | 1.393385 |
| N8 | C15 | 1.392975 |
| N8 | C17 | 1.403464 |
| C9 | C10 | 1.528093 |
| C9 | H31 | 1.090833 |
| C9 | H30 | 1.093770 |
| C9 | C11 | 1.529411 |
| C10 | H32 | 1.093678 |
| C10 | C12 | 1.529455 |
| C10 | H33 | 1.090888 |
| C11 | C13 | 1.483131 |
| C11 | H35 | 1.095102 |
| C11 | H34 | 1.092783 |
| C12 | H37 | 1.095066 |
| C12 | C14 | 1.483232 |
| C12 | H36 | 1.092474 |
| C13 | C15 | 1.484112 |
| C13 | C14 | 1.333705 |
| C14 | C16 | 1.482942 |
| C17 | C19 | 1.382438 |
| C17 | C18 | 1.388562 |
| C18 | C20 | 1.388003 |
| C18 | H38 | 1.081948 |
| C19 | C22 | 1.379264 |
| C20 | C24 | 1.396861 |
| C21 | C23 | 1.524220 |
| C21 | H39 | 1.095431 |
| C21 | H40 | 1.094169 |
| C21 | C25 | 1.525692 |
| C22 | C24 | 1.382270 |
| C22 | H43 | 1.081935 |
| C23 | C26 | 1.517173 |
| C23 | H42 | 1.094381 |
| C23 | H41 | 1.093214 |
| C25 | H45 | 1.093163 |
| C25 | H44 | 1.095024 |
| C25 | C27 | 1.522218 |
| C26 | H46 | 1.089544 |
| C26 | H47 | 1.091395 |
| C27 | H48 | 1.091040 |
| C27 | H49 | 1.092360 |
| C27 | H50 | 1.091111 |
| C28 | H51 | 1.093871 |
| C28 | H52 | 1.092280 |
| C28 | C29 | 1.518291 |
Solvation input
| CPCM Dielectric | -0.03927386Eh |
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 | -1805.21508964 | Eh |
| Nuclear Repulsion | 3102.44930312 | Eh |
| Electronic Energy | -4907.66439276 | Eh |
| One Electron Energy | -8642.92264980 | Eh |
| Two Electron Energy | 3735.25825704 | Eh |
| Potential Energy | -3604.17318728 | Eh |
| Kinetic Energy | 1798.95809764 | Eh |
| Virial Ratio | 2.00347812 | |
| Dispersion correction | -0.030415201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.79382 | 33.49186 | -2.30196 |
| y | -45.33035 | 42.71885 | -2.61150 |
| z | -24.16026 | 24.15052 | -0.00974 |
| μ [Debye] | 8.84862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21508964 | Eh |
| Final Single Point Energy | -1805.24550484 | |
| CPCM Dielectric | -0.03927386 | Eh |
| Nuclear Repulsion | 3102.44930312 | Eh |
| Dispersion correction | -0.030415201 | Eh |
Report data
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