GENERAL INFO
| Title: | flumiclorac-pentyl_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363837 |
| 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 | 1.721115 |
| F2 | C19 | 1.335001 |
| O3 | C15 | 1.204439 |
| O4 | C16 | 1.204257 |
| O5 | C28 | 1.405845 |
| O5 | C20 | 1.348120 |
| O6 | C29 | 1.317434 |
| O6 | C26 | 1.444018 |
| O7 | C29 | 1.205206 |
| N8 | C15 | 1.393800 |
| N8 | C16 | 1.393074 |
| N8 | C17 | 1.404882 |
| C9 | C11 | 1.529752 |
| C9 | H31 | 1.090442 |
| C9 | H30 | 1.093358 |
| C9 | C10 | 1.527498 |
| C10 | C12 | 1.529229 |
| C10 | H33 | 1.090489 |
| C10 | H32 | 1.093928 |
| C11 | H35 | 1.094321 |
| C11 | H34 | 1.092391 |
| C11 | C13 | 1.482451 |
| C12 | C14 | 1.482384 |
| C12 | H36 | 1.092431 |
| C12 | H37 | 1.094612 |
| C13 | C14 | 1.333589 |
| C13 | C15 | 1.482533 |
| C14 | C16 | 1.482059 |
| C17 | C19 | 1.382900 |
| C17 | C18 | 1.389438 |
| C18 | C20 | 1.386984 |
| C18 | H38 | 1.081150 |
| C19 | C22 | 1.379352 |
| C20 | C24 | 1.397059 |
| C21 | C23 | 1.524081 |
| C21 | H40 | 1.094015 |
| C21 | H39 | 1.093550 |
| C21 | C25 | 1.525621 |
| C22 | C24 | 1.381555 |
| C22 | H43 | 1.081939 |
| C23 | H42 | 1.092800 |
| C23 | C26 | 1.513841 |
| C23 | H41 | 1.094362 |
| C25 | C27 | 1.521466 |
| C25 | H45 | 1.094001 |
| C25 | H44 | 1.093939 |
| C26 | H47 | 1.090064 |
| C26 | H46 | 1.088948 |
| C27 | H49 | 1.092633 |
| C27 | H48 | 1.090780 |
| C27 | H50 | 1.090880 |
| C28 | C29 | 1.515018 |
| C28 | H52 | 1.091921 |
| C28 | H51 | 1.094142 |
Solvation input
| CPCM Dielectric | -0.04993669Eh |
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 | -1805.20518759 | Eh |
| Nuclear Repulsion | 3126.66555377 | Eh |
| Electronic Energy | -4931.87074137 | Eh |
| One Electron Energy | -8691.40824070 | Eh |
| Two Electron Energy | 3759.53749934 | Eh |
| Potential Energy | -3604.15416557 | Eh |
| Kinetic Energy | 1798.94897798 | Eh |
| Virial Ratio | 2.00347770 | |
| Dispersion correction | -0.032368457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.36042 | 30.41122 | -1.94920 |
| y | -41.02133 | 37.96046 | -3.06087 |
| z | -32.62918 | 31.62641 | -1.00278 |
| μ [Debye] | 9.56942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20518759 | Eh |
| Final Single Point Energy | -1805.23755605 | |
| CPCM Dielectric | -0.04993669 | Eh |
| Nuclear Repulsion | 3126.66555377 | Eh |
| Dispersion correction | -0.032368457 | Eh |
Report data
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