GENERAL INFO
| Title: | flumiclorac-pentyl_CONF933_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363851 |
| 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 | 1.721406 |
| F2 | C19 | 1.335935 |
| O3 | C15 | 1.202040 |
| O4 | C16 | 1.202539 |
| O5 | C20 | 1.344197 |
| O5 | C28 | 1.402417 |
| O6 | C26 | 1.440302 |
| O6 | C29 | 1.319116 |
| O7 | C29 | 1.202469 |
| N8 | C17 | 1.402802 |
| N8 | C15 | 1.393200 |
| N8 | C16 | 1.393209 |
| C9 | H30 | 1.093854 |
| C9 | H31 | 1.090845 |
| C9 | C10 | 1.528718 |
| C9 | C11 | 1.529354 |
| C10 | C12 | 1.530067 |
| C10 | H32 | 1.093848 |
| C10 | H33 | 1.090737 |
| C11 | H34 | 1.092692 |
| C11 | C13 | 1.483056 |
| C11 | H35 | 1.095218 |
| C12 | H36 | 1.092730 |
| C12 | H37 | 1.094970 |
| C12 | C14 | 1.483400 |
| C13 | C15 | 1.483353 |
| C13 | C14 | 1.333721 |
| C14 | C16 | 1.483417 |
| C17 | C19 | 1.382518 |
| C17 | C18 | 1.389193 |
| C18 | H38 | 1.081531 |
| C18 | C20 | 1.387735 |
| C19 | C22 | 1.378696 |
| C20 | C24 | 1.398164 |
| C21 | H40 | 1.094405 |
| C21 | H39 | 1.095602 |
| C21 | C25 | 1.523228 |
| C21 | C23 | 1.523635 |
| C22 | H43 | 1.082084 |
| C22 | C24 | 1.382112 |
| C23 | C26 | 1.514921 |
| C23 | H41 | 1.094584 |
| C23 | H42 | 1.093169 |
| C25 | C27 | 1.520877 |
| C25 | H44 | 1.094425 |
| C25 | H45 | 1.094385 |
| C26 | H46 | 1.091443 |
| C26 | H47 | 1.089936 |
| C27 | H48 | 1.091030 |
| C27 | H49 | 1.091954 |
| C27 | H50 | 1.091960 |
| C28 | C29 | 1.514943 |
| C28 | H51 | 1.095288 |
| C28 | H52 | 1.092352 |
Solvation input
| CPCM Dielectric | -0.03951006Eh |
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 | -1805.21800969 | Eh |
| Nuclear Repulsion | 2906.04799041 | Eh |
| Electronic Energy | -4711.26600010 | Eh |
| One Electron Energy | -8250.64115414 | Eh |
| Two Electron Energy | 3539.37515404 | Eh |
| Potential Energy | -3604.17305543 | Eh |
| Kinetic Energy | 1798.95504575 | Eh |
| Virial Ratio | 2.00348145 | |
| Dispersion correction | -0.024696453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.87845 | -7.23129 | -1.35283 |
| y | -54.20264 | 51.27961 | -2.92303 |
| z | -21.03939 | 21.28627 | 0.24688 |
| μ [Debye] | 8.21093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21800969 | Eh |
| Final Single Point Energy | -1805.24270614 | |
| CPCM Dielectric | -0.03951006 | Eh |
| Nuclear Repulsion | 2906.04799041 | Eh |
| Dispersion correction | -0.024696453 | Eh |
Report data
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