GENERAL INFO
| Title: | flumiclorac-pentyl_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363790 |
| 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 | 1.721274 |
| F2 | C19 | 1.335345 |
| O3 | C15 | 1.203787 |
| O4 | C16 | 1.204515 |
| O5 | C28 | 1.408585 |
| O5 | C20 | 1.349137 |
| O6 | C29 | 1.312216 |
| O6 | C26 | 1.442819 |
| O7 | C29 | 1.207376 |
| N8 | C17 | 1.402978 |
| N8 | C15 | 1.392697 |
| N8 | C16 | 1.393851 |
| C9 | H31 | 1.090345 |
| C9 | H30 | 1.093305 |
| C9 | C11 | 1.530014 |
| C9 | C10 | 1.527837 |
| C10 | C12 | 1.529501 |
| C10 | H33 | 1.090372 |
| C10 | H32 | 1.093335 |
| C11 | C13 | 1.482920 |
| C11 | H34 | 1.092258 |
| C11 | H35 | 1.094527 |
| C12 | C14 | 1.482554 |
| C12 | H36 | 1.092301 |
| C12 | H37 | 1.094425 |
| C13 | C14 | 1.333767 |
| C13 | C15 | 1.483705 |
| C14 | C16 | 1.480691 |
| C17 | C18 | 1.388490 |
| C17 | C19 | 1.383537 |
| C18 | H38 | 1.081778 |
| C18 | C20 | 1.386714 |
| C19 | C22 | 1.378666 |
| C20 | C24 | 1.395918 |
| C21 | C23 | 1.525317 |
| C21 | C25 | 1.524909 |
| C21 | H40 | 1.093110 |
| C21 | H39 | 1.093259 |
| C22 | C24 | 1.382653 |
| C22 | H43 | 1.081858 |
| C23 | H41 | 1.093792 |
| C23 | H42 | 1.092941 |
| C23 | C26 | 1.511271 |
| C25 | H45 | 1.094256 |
| C25 | C27 | 1.522646 |
| C25 | H44 | 1.093226 |
| C26 | H47 | 1.091816 |
| C26 | H46 | 1.091228 |
| C27 | H48 | 1.090638 |
| C27 | H49 | 1.090646 |
| C27 | H50 | 1.092809 |
| C28 | C29 | 1.517531 |
| C28 | H51 | 1.091716 |
| C28 | H52 | 1.093499 |
Solvation input
| CPCM Dielectric | -0.04398775Eh |
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 | -1805.20464197 | Eh |
| Nuclear Repulsion | 3137.40592931 | Eh |
| Electronic Energy | -4942.61057128 | Eh |
| One Electron Energy | -8713.36515755 | Eh |
| Two Electron Energy | 3770.75458627 | Eh |
| Potential Energy | -3604.15976463 | Eh |
| Kinetic Energy | 1798.95512265 | Eh |
| Virial Ratio | 2.00347397 | |
| Dispersion correction | -0.031348464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.88168 | 14.19171 | -1.68998 |
| y | 20.50901 | -20.02339 | 0.48562 |
| z | 21.98151 | -21.08668 | 0.89484 |
| μ [Debye] | 5.01487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20464197 | Eh |
| Final Single Point Energy | -1805.23599044 | |
| CPCM Dielectric | -0.04398775 | Eh |
| Nuclear Repulsion | 3137.40592931 | Eh |
| Dispersion correction | -0.031348464 | Eh |
Report data
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