GENERAL INFO
| Title: | flumiclorac-pentyl_CONF981_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363845 |
| 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 | 1.721751 |
| F2 | C19 | 1.335204 |
| O3 | C15 | 1.203011 |
| O4 | C16 | 1.201727 |
| O5 | C20 | 1.343982 |
| O5 | C28 | 1.401487 |
| O6 | C29 | 1.318719 |
| O6 | C26 | 1.438735 |
| O7 | C29 | 1.202846 |
| N8 | C17 | 1.403298 |
| N8 | C15 | 1.394545 |
| N8 | C16 | 1.394471 |
| C9 | H30 | 1.093917 |
| C9 | C10 | 1.528070 |
| C9 | H31 | 1.091026 |
| C9 | C11 | 1.530418 |
| C10 | H32 | 1.093874 |
| C10 | H33 | 1.091090 |
| C10 | C12 | 1.529684 |
| C11 | H34 | 1.092602 |
| C11 | C13 | 1.483066 |
| C11 | H35 | 1.094496 |
| C12 | C14 | 1.482985 |
| C12 | H36 | 1.092488 |
| C12 | H37 | 1.094597 |
| C13 | C15 | 1.483031 |
| C13 | C14 | 1.333560 |
| C14 | C16 | 1.482647 |
| C17 | C19 | 1.383511 |
| C17 | C18 | 1.390436 |
| C18 | H38 | 1.081326 |
| C18 | C20 | 1.387743 |
| C19 | C22 | 1.379071 |
| C20 | C24 | 1.397672 |
| C21 | C23 | 1.523884 |
| C21 | H39 | 1.095196 |
| C21 | C25 | 1.522883 |
| C21 | H40 | 1.095270 |
| C22 | H43 | 1.081914 |
| C22 | C24 | 1.381213 |
| C23 | H41 | 1.093812 |
| C23 | H42 | 1.092967 |
| C23 | C26 | 1.514683 |
| C25 | C27 | 1.520253 |
| C25 | H44 | 1.094306 |
| C25 | H45 | 1.094147 |
| C26 | H47 | 1.092025 |
| C26 | H46 | 1.089856 |
| C27 | H49 | 1.091077 |
| C27 | H50 | 1.091942 |
| C27 | H48 | 1.091914 |
| C28 | C29 | 1.513918 |
| C28 | H51 | 1.092537 |
| C28 | H52 | 1.095514 |
Solvation input
| CPCM Dielectric | -0.03906286Eh |
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 | -1805.21785699 | Eh |
| Nuclear Repulsion | 2899.40318208 | Eh |
| Electronic Energy | -4704.62103908 | Eh |
| One Electron Energy | -8237.31952150 | Eh |
| Two Electron Energy | 3532.69848242 | Eh |
| Potential Energy | -3604.17609430 | Eh |
| Kinetic Energy | 1798.95823731 | Eh |
| Virial Ratio | 2.00347958 | |
| Dispersion correction | -0.024278913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.76110 | 2.06561 | -1.69549 |
| y | -57.65557 | 56.15790 | -1.49767 |
| z | -31.41911 | 28.95772 | -2.46139 |
| μ [Debye] | 8.49742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21785699 | Eh |
| Final Single Point Energy | -1805.24213591 | |
| CPCM Dielectric | -0.03906286 | Eh |
| Nuclear Repulsion | 2899.40318208 | Eh |
| Dispersion correction | -0.024278913 | Eh |
Report data
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