GENERAL INFO
| Title: | flumiclorac-pentyl_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363872 |
| 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 | 1.721515 |
| F2 | C19 | 1.335327 |
| O3 | C15 | 1.201978 |
| O4 | C16 | 1.202664 |
| O5 | C28 | 1.405833 |
| O5 | C20 | 1.345428 |
| O6 | C26 | 1.440917 |
| O6 | C29 | 1.315976 |
| O7 | C29 | 1.204844 |
| N8 | C16 | 1.392613 |
| N8 | C17 | 1.403412 |
| N8 | C15 | 1.394541 |
| C9 | H31 | 1.093819 |
| C9 | C10 | 1.528145 |
| C9 | H30 | 1.090916 |
| C9 | C11 | 1.529943 |
| C10 | H33 | 1.093883 |
| C10 | C12 | 1.529790 |
| C10 | H32 | 1.090849 |
| C11 | C13 | 1.483169 |
| C11 | H35 | 1.092710 |
| C11 | H34 | 1.095040 |
| C12 | H36 | 1.094881 |
| C12 | H37 | 1.092670 |
| C12 | C14 | 1.482930 |
| C13 | C15 | 1.483167 |
| C13 | C14 | 1.333471 |
| C14 | C16 | 1.482916 |
| C17 | C19 | 1.382437 |
| C17 | C18 | 1.390169 |
| C18 | H38 | 1.081716 |
| C18 | C20 | 1.388200 |
| C19 | C22 | 1.379504 |
| C20 | C24 | 1.397666 |
| C21 | C25 | 1.526707 |
| C21 | H40 | 1.093410 |
| C21 | C23 | 1.527978 |
| C21 | H39 | 1.092885 |
| C22 | C24 | 1.381784 |
| C22 | H43 | 1.082019 |
| C23 | H42 | 1.093579 |
| C23 | C26 | 1.515636 |
| C23 | H41 | 1.094008 |
| C25 | H44 | 1.094194 |
| C25 | C27 | 1.521565 |
| C25 | H45 | 1.093285 |
| C26 | H47 | 1.090200 |
| C26 | H46 | 1.089581 |
| C27 | H50 | 1.092296 |
| C27 | H48 | 1.091404 |
| C27 | H49 | 1.091295 |
| C28 | H51 | 1.092588 |
| C28 | C29 | 1.517636 |
| C28 | H52 | 1.093551 |
Solvation input
| CPCM Dielectric | -0.03559008Eh |
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 | -1805.21402179 | Eh |
| Nuclear Repulsion | 3110.11740421 | Eh |
| Electronic Energy | -4915.33142600 | Eh |
| One Electron Energy | -8658.40941055 | Eh |
| Two Electron Energy | 3743.07798455 | Eh |
| Potential Energy | -3604.16707643 | Eh |
| Kinetic Energy | 1798.95305464 | Eh |
| Virial Ratio | 2.00348034 | |
| Dispersion correction | -0.030279122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.80389 | 17.33224 | -1.47165 |
| y | -0.25012 | -0.05410 | -0.30422 |
| z | 36.22002 | -35.31782 | 0.90220 |
| μ [Debye] | 4.45524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21402179 | Eh |
| Final Single Point Energy | -1805.24430091 | |
| CPCM Dielectric | -0.03559008 | Eh |
| Nuclear Repulsion | 3110.11740421 | Eh |
| Dispersion correction | -0.030279122 | Eh |
Report data
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