GENERAL INFO
| Title: | flumiclorac-pentyl_CONF373_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363791 |
| 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 | 1.720691 |
| F2 | C19 | 1.335393 |
| O3 | C15 | 1.204163 |
| O4 | C16 | 1.204663 |
| O5 | C20 | 1.349071 |
| O5 | C28 | 1.408078 |
| O6 | C29 | 1.315438 |
| O6 | C26 | 1.442585 |
| O7 | C29 | 1.205257 |
| N8 | C16 | 1.393042 |
| N8 | C15 | 1.391209 |
| N8 | C17 | 1.402777 |
| C9 | C11 | 1.529921 |
| C9 | H31 | 1.090482 |
| C9 | H30 | 1.093836 |
| C9 | C10 | 1.528421 |
| C10 | H32 | 1.093410 |
| C10 | C12 | 1.528837 |
| C10 | H33 | 1.090340 |
| C11 | C13 | 1.482554 |
| C11 | H34 | 1.092227 |
| C11 | H35 | 1.094528 |
| C12 | H37 | 1.095427 |
| C12 | H36 | 1.092232 |
| C12 | C14 | 1.482086 |
| C13 | C15 | 1.484313 |
| C13 | C14 | 1.333845 |
| C14 | C16 | 1.480222 |
| C17 | C18 | 1.387962 |
| C17 | C19 | 1.381306 |
| C18 | C20 | 1.386472 |
| C18 | H38 | 1.081634 |
| C19 | C22 | 1.379940 |
| C20 | C24 | 1.396843 |
| C21 | H40 | 1.095138 |
| C21 | H39 | 1.093972 |
| C21 | C23 | 1.525371 |
| C21 | C25 | 1.523272 |
| C22 | H43 | 1.081867 |
| C22 | C24 | 1.382912 |
| C23 | H41 | 1.093728 |
| C23 | H42 | 1.093638 |
| C23 | C26 | 1.511615 |
| C25 | H45 | 1.093837 |
| C25 | C27 | 1.520785 |
| C25 | H44 | 1.094099 |
| C26 | H47 | 1.091352 |
| C26 | H46 | 1.091561 |
| C27 | H48 | 1.092716 |
| C27 | H50 | 1.090723 |
| C27 | H49 | 1.091763 |
| C28 | H51 | 1.091899 |
| C28 | H52 | 1.093227 |
| C28 | C29 | 1.518782 |
Solvation input
| CPCM Dielectric | -0.04977605Eh |
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 | -1805.20556917 | Eh |
| Nuclear Repulsion | 3092.29637746 | Eh |
| Electronic Energy | -4897.50194663 | Eh |
| One Electron Energy | -8622.74459385 | Eh |
| Two Electron Energy | 3725.24264722 | Eh |
| Potential Energy | -3604.16085693 | Eh |
| Kinetic Energy | 1798.95528777 | Eh |
| Virial Ratio | 2.00347440 | |
| Dispersion correction | -0.029934226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.05825 | 30.26748 | -1.79077 |
| y | -45.19745 | 43.03291 | -2.16454 |
| z | -36.29865 | 33.74522 | -2.55343 |
| μ [Debye] | 9.64949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20556917 | Eh |
| Final Single Point Energy | -1805.23550339 | |
| CPCM Dielectric | -0.04977605 | Eh |
| Nuclear Repulsion | 3092.29637746 | Eh |
| Dispersion correction | -0.029934226 | Eh |
Report data
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