GENERAL INFO
| Title: | flumiclorac-pentyl_CONF978_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363846 |
| 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 | 1.721831 |
| F2 | C19 | 1.335553 |
| O3 | C15 | 1.201964 |
| O4 | C16 | 1.202443 |
| O5 | C28 | 1.401964 |
| O5 | C20 | 1.343543 |
| O6 | C29 | 1.318253 |
| O6 | C26 | 1.439618 |
| O7 | C29 | 1.202490 |
| N8 | C16 | 1.393371 |
| N8 | C17 | 1.403138 |
| N8 | C15 | 1.393644 |
| C9 | C11 | 1.529969 |
| C9 | H31 | 1.093975 |
| C9 | C10 | 1.528024 |
| C9 | H30 | 1.090882 |
| C10 | C12 | 1.530077 |
| C10 | H32 | 1.090848 |
| C10 | H33 | 1.093939 |
| C11 | C13 | 1.483261 |
| C11 | H34 | 1.094988 |
| C11 | H35 | 1.092867 |
| C12 | H37 | 1.092896 |
| C12 | H36 | 1.095074 |
| C12 | C14 | 1.483259 |
| C13 | C15 | 1.482874 |
| C13 | C14 | 1.333558 |
| C14 | C16 | 1.483764 |
| C17 | C19 | 1.383000 |
| C17 | C18 | 1.389497 |
| C18 | C20 | 1.388211 |
| C18 | H38 | 1.081641 |
| C19 | C22 | 1.378554 |
| C20 | C24 | 1.397957 |
| C21 | C25 | 1.523343 |
| C21 | H40 | 1.095092 |
| C21 | H39 | 1.095305 |
| C21 | C23 | 1.524311 |
| C22 | H43 | 1.082031 |
| C22 | C24 | 1.381512 |
| C23 | C26 | 1.514805 |
| C23 | H41 | 1.093910 |
| C23 | H42 | 1.093473 |
| C25 | H44 | 1.094309 |
| C25 | H45 | 1.094298 |
| C25 | C27 | 1.520599 |
| C26 | H47 | 1.091902 |
| C26 | H46 | 1.089791 |
| C27 | H49 | 1.091096 |
| C27 | H50 | 1.091903 |
| C27 | H48 | 1.092010 |
| C28 | C29 | 1.514084 |
| C28 | H51 | 1.095448 |
| C28 | H52 | 1.092403 |
Solvation input
| CPCM Dielectric | -0.03924122Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21798775 | Eh |
| Nuclear Repulsion | 2958.24406445 | Eh |
| Electronic Energy | -4763.46205219 | Eh |
| One Electron Energy | -8354.81055866 | Eh |
| Two Electron Energy | 3591.34850647 | Eh |
| Potential Energy | -3604.17557505 | Eh |
| Kinetic Energy | 1798.95758730 | Eh |
| Virial Ratio | 2.00348002 | |
| Dispersion correction | -0.024782222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.15513 | 21.42946 | -1.72568 |
| y | -52.96815 | 50.07314 | -2.89501 |
| z | -37.27802 | 36.97103 | -0.30698 |
| μ [Debye] | 8.60213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21798775 | Eh |
| Final Single Point Energy | -1805.24276997 | |
| CPCM Dielectric | -0.03924122 | Eh |
| Nuclear Repulsion | 2958.24406445 | Eh |
| Dispersion correction | -0.024782222 | Eh |
Report data
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