GENERAL INFO
| Title: | flumiclorac-pentyl_CONF446_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363783 |
| 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 | 1.721139 |
| F2 | C19 | 1.335354 |
| O3 | C15 | 1.203964 |
| O4 | C16 | 1.204316 |
| O5 | C28 | 1.409372 |
| O5 | C20 | 1.349579 |
| O6 | C29 | 1.316702 |
| O6 | C26 | 1.444740 |
| O7 | C29 | 1.205589 |
| N8 | C16 | 1.394443 |
| N8 | C15 | 1.394084 |
| N8 | C17 | 1.404886 |
| C9 | H30 | 1.094282 |
| C9 | C10 | 1.527924 |
| C9 | H31 | 1.090404 |
| C9 | C11 | 1.529922 |
| C10 | C12 | 1.529361 |
| C10 | H33 | 1.090388 |
| C10 | H32 | 1.093399 |
| C11 | C13 | 1.482921 |
| C11 | H35 | 1.094425 |
| C11 | H34 | 1.092562 |
| C12 | C14 | 1.482041 |
| C12 | H36 | 1.092374 |
| C12 | H37 | 1.095209 |
| C13 | C15 | 1.482141 |
| C13 | C14 | 1.333869 |
| C14 | C16 | 1.480867 |
| C17 | C18 | 1.388980 |
| C17 | C19 | 1.381201 |
| C18 | C20 | 1.385311 |
| C18 | H38 | 1.081038 |
| C19 | C22 | 1.381086 |
| C20 | C24 | 1.397019 |
| C21 | C23 | 1.526935 |
| C21 | H40 | 1.093293 |
| C21 | C25 | 1.526240 |
| C21 | H39 | 1.094811 |
| C22 | H43 | 1.081915 |
| C22 | C24 | 1.382758 |
| C23 | H41 | 1.091156 |
| C23 | H42 | 1.093716 |
| C23 | C26 | 1.518039 |
| C25 | H44 | 1.094614 |
| C25 | H45 | 1.094293 |
| C25 | C27 | 1.522429 |
| C26 | H46 | 1.088603 |
| C26 | H47 | 1.091348 |
| C27 | H50 | 1.091576 |
| C27 | H49 | 1.093110 |
| C27 | H48 | 1.091129 |
| C28 | C29 | 1.519317 |
| C28 | H52 | 1.092077 |
| C28 | H51 | 1.092441 |
Solvation input
| CPCM Dielectric | -0.05027717Eh |
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 | -1805.20301063 | Eh |
| Nuclear Repulsion | 3152.08638779 | Eh |
| Electronic Energy | -4957.28939842 | Eh |
| One Electron Energy | -8741.81261141 | Eh |
| Two Electron Energy | 3784.52321299 | Eh |
| Potential Energy | -3604.13391817 | Eh |
| Kinetic Energy | 1798.93090755 | Eh |
| Virial Ratio | 2.00348657 | |
| Dispersion correction | -0.033265278 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.12352 | 33.59532 | -2.52820 |
| y | -47.36433 | 44.38362 | -2.98072 |
| z | -22.94998 | 22.71163 | -0.23836 |
| μ [Debye] | 9.95311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20301063 | Eh |
| Final Single Point Energy | -1805.2362759 | |
| CPCM Dielectric | -0.05027717 | Eh |
| Nuclear Repulsion | 3152.08638779 | Eh |
| Dispersion correction | -0.033265278 | Eh |
Report data
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