GENERAL INFO
| Title: | flumiclorac-pentyl_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363775 |
| 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 | 1.720874 |
| F2 | C19 | 1.334787 |
| O3 | C15 | 1.204780 |
| O4 | C16 | 1.204006 |
| O5 | C20 | 1.348192 |
| O5 | C28 | 1.407105 |
| O6 | C29 | 1.315826 |
| O6 | C26 | 1.444109 |
| O7 | C29 | 1.207491 |
| N8 | C17 | 1.404565 |
| N8 | C15 | 1.392161 |
| N8 | C16 | 1.392986 |
| C9 | H30 | 1.093520 |
| C9 | C10 | 1.527410 |
| C9 | C11 | 1.529997 |
| C9 | H31 | 1.090411 |
| C10 | C12 | 1.529764 |
| C10 | H33 | 1.090508 |
| C10 | H32 | 1.093339 |
| C11 | H34 | 1.092136 |
| C11 | H35 | 1.094403 |
| C11 | C13 | 1.483237 |
| C12 | C14 | 1.482690 |
| C12 | H37 | 1.094637 |
| C12 | H36 | 1.092318 |
| C13 | C14 | 1.333973 |
| C13 | C15 | 1.482977 |
| C14 | C16 | 1.482064 |
| C17 | C18 | 1.390793 |
| C17 | C19 | 1.381796 |
| C18 | H38 | 1.081774 |
| C18 | C20 | 1.386735 |
| C19 | C22 | 1.379745 |
| C20 | C24 | 1.397639 |
| C21 | H40 | 1.094787 |
| C21 | C23 | 1.525139 |
| C21 | C25 | 1.522997 |
| C21 | H39 | 1.094208 |
| C22 | H43 | 1.081787 |
| C22 | C24 | 1.380759 |
| C23 | H42 | 1.093541 |
| C23 | H41 | 1.092669 |
| C23 | C26 | 1.519553 |
| C25 | H44 | 1.091456 |
| C25 | C27 | 1.520618 |
| C25 | H45 | 1.092992 |
| C26 | H46 | 1.089699 |
| C26 | H47 | 1.089527 |
| C27 | H50 | 1.091264 |
| C27 | H48 | 1.091475 |
| C27 | H49 | 1.091396 |
| C28 | H51 | 1.092654 |
| C28 | H52 | 1.092483 |
| C28 | C29 | 1.516405 |
Solvation input
| CPCM Dielectric | -0.04429359Eh |
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 | -1805.20311409 | Eh |
| Nuclear Repulsion | 3141.88164567 | Eh |
| Electronic Energy | -4947.08475976 | Eh |
| One Electron Energy | -8722.17454013 | Eh |
| Two Electron Energy | 3775.08978037 | Eh |
| Potential Energy | -3604.15388365 | Eh |
| Kinetic Energy | 1798.95076957 | Eh |
| Virial Ratio | 2.00347555 | |
| Dispersion correction | -0.031880266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.58384 | 19.11731 | -1.46653 |
| y | -27.88380 | 26.74535 | -1.13845 |
| z | -15.63922 | 15.46323 | -0.17599 |
| μ [Debye] | 4.74013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20311409 | Eh |
| Final Single Point Energy | -1805.23499435 | |
| CPCM Dielectric | -0.04429359 | Eh |
| Nuclear Repulsion | 3141.88164567 | Eh |
| Dispersion correction | -0.031880266 | Eh |
Report data
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