GENERAL INFO
| Title: | flumiclorac-pentyl_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363801 |
| 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 | 1.721530 |
| F2 | C19 | 1.334984 |
| O3 | C15 | 1.204111 |
| O4 | C16 | 1.204726 |
| O5 | C28 | 1.407269 |
| O5 | C20 | 1.347464 |
| O6 | C26 | 1.442032 |
| O6 | C29 | 1.315675 |
| O7 | C29 | 1.207362 |
| N8 | C16 | 1.392609 |
| N8 | C15 | 1.392591 |
| N8 | C17 | 1.403840 |
| C9 | H31 | 1.093389 |
| C9 | C11 | 1.529551 |
| C9 | C10 | 1.527544 |
| C9 | H30 | 1.090345 |
| C10 | H33 | 1.093639 |
| C10 | H32 | 1.090115 |
| C10 | C12 | 1.529048 |
| C11 | C13 | 1.482614 |
| C11 | H35 | 1.092244 |
| C11 | H34 | 1.094341 |
| C12 | C14 | 1.482664 |
| C12 | H36 | 1.094488 |
| C12 | H37 | 1.092649 |
| C13 | C15 | 1.482932 |
| C13 | C14 | 1.334169 |
| C14 | C16 | 1.481126 |
| C17 | C19 | 1.381686 |
| C17 | C18 | 1.388821 |
| C18 | C20 | 1.386532 |
| C18 | H38 | 1.081433 |
| C19 | C22 | 1.379340 |
| C20 | C24 | 1.397368 |
| C21 | H39 | 1.094935 |
| C21 | H40 | 1.094556 |
| C21 | C23 | 1.523454 |
| C21 | C25 | 1.523360 |
| C22 | H43 | 1.081663 |
| C22 | C24 | 1.381837 |
| C23 | C26 | 1.516598 |
| C23 | H42 | 1.093988 |
| C23 | H41 | 1.093446 |
| C25 | H44 | 1.093197 |
| C25 | C27 | 1.520442 |
| C25 | H45 | 1.094972 |
| C26 | H46 | 1.088822 |
| C26 | H47 | 1.090730 |
| C27 | H48 | 1.091573 |
| C27 | H49 | 1.090807 |
| C27 | H50 | 1.091434 |
| C28 | H51 | 1.091456 |
| C28 | H52 | 1.094321 |
| C28 | C29 | 1.515231 |
Solvation input
| CPCM Dielectric | -0.04372099Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20487753 | Eh |
| Nuclear Repulsion | 3111.92088204 | Eh |
| Electronic Energy | -4917.12575957 | Eh |
| One Electron Energy | -8661.41642925 | Eh |
| Two Electron Energy | 3744.29066968 | Eh |
| Potential Energy | -3604.16176262 | Eh |
| Kinetic Energy | 1798.95688510 | Eh |
| Virial Ratio | 2.00347312 | |
| Dispersion correction | -0.030593243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.72778 | 36.85503 | -1.87275 |
| y | -44.52758 | 43.32294 | -1.20464 |
| z | 7.69371 | -7.63889 | 0.05482 |
| μ [Debye] | 5.66163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20487753 | Eh |
| Final Single Point Energy | -1805.23547077 | |
| CPCM Dielectric | -0.04372099 | Eh |
| Nuclear Repulsion | 3111.92088204 | Eh |
| Dispersion correction | -0.030593243 | Eh |
Report data
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