GENERAL INFO
| Title: | flumiclorac-pentyl_CONF808_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363860 |
| 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 | 1.721136 |
| F2 | C19 | 1.335081 |
| O3 | C15 | 1.203013 |
| O4 | C16 | 1.201665 |
| O5 | C20 | 1.346108 |
| O5 | C28 | 1.406333 |
| O6 | C26 | 1.441245 |
| O6 | C29 | 1.316407 |
| O7 | C29 | 1.202901 |
| N8 | C17 | 1.402740 |
| N8 | C16 | 1.393903 |
| N8 | C15 | 1.395018 |
| C9 | H30 | 1.093798 |
| C9 | C11 | 1.530179 |
| C9 | H31 | 1.090819 |
| C9 | C10 | 1.527955 |
| C10 | C12 | 1.530129 |
| C10 | H32 | 1.093777 |
| C10 | H33 | 1.090896 |
| C11 | H35 | 1.094778 |
| C11 | H34 | 1.093340 |
| C11 | C13 | 1.483408 |
| C12 | H36 | 1.092621 |
| C12 | C14 | 1.483123 |
| C12 | H37 | 1.094985 |
| C13 | C15 | 1.482366 |
| C13 | C14 | 1.333534 |
| C14 | C16 | 1.483677 |
| C17 | C18 | 1.389077 |
| C17 | C19 | 1.382921 |
| C18 | C20 | 1.387544 |
| C18 | H38 | 1.081520 |
| C19 | C22 | 1.379718 |
| C20 | C24 | 1.396578 |
| C21 | C23 | 1.524387 |
| C21 | H40 | 1.094336 |
| C21 | H39 | 1.095027 |
| C21 | C25 | 1.525581 |
| C22 | C24 | 1.382207 |
| C22 | H43 | 1.082072 |
| C23 | C26 | 1.512285 |
| C23 | H42 | 1.094414 |
| C23 | H41 | 1.092716 |
| C25 | H45 | 1.093139 |
| C25 | C27 | 1.521521 |
| C25 | H44 | 1.095016 |
| C26 | H47 | 1.090985 |
| C26 | H46 | 1.092488 |
| C27 | H50 | 1.091122 |
| C27 | H49 | 1.091074 |
| C27 | H48 | 1.092320 |
| C28 | C29 | 1.520135 |
| C28 | H52 | 1.092437 |
| C28 | H51 | 1.093383 |
Solvation input
| CPCM Dielectric | -0.03885272Eh |
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 | -1805.21519917 | Eh |
| Nuclear Repulsion | 3034.59391439 | Eh |
| Electronic Energy | -4839.80911356 | Eh |
| One Electron Energy | -8507.53334659 | Eh |
| Two Electron Energy | 3667.72423303 | Eh |
| Potential Energy | -3604.17166700 | Eh |
| Kinetic Energy | 1798.95646782 | Eh |
| Virial Ratio | 2.00347909 | |
| Dispersion correction | -0.027655441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.63231 | 28.36732 | -2.26499 |
| y | -53.53173 | 50.78939 | -2.74234 |
| z | -35.15794 | 34.34648 | -0.81146 |
| μ [Debye] | 9.27289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21519917 | Eh |
| Final Single Point Energy | -1805.24285461 | |
| CPCM Dielectric | -0.03885272 | Eh |
| Nuclear Repulsion | 3034.59391439 | Eh |
| Dispersion correction | -0.027655441 | Eh |
Report data
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