GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1012_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364050 |
| 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 | 1.721883 |
| F2 | C19 | 1.335195 |
| O3 | C15 | 1.202717 |
| O4 | C16 | 1.201854 |
| O5 | C20 | 1.343457 |
| O5 | C28 | 1.401618 |
| O6 | C29 | 1.318942 |
| O6 | C26 | 1.439370 |
| O7 | C29 | 1.202764 |
| N8 | C17 | 1.403524 |
| N8 | C15 | 1.394045 |
| N8 | C16 | 1.394262 |
| C9 | C11 | 1.530229 |
| C9 | H30 | 1.093805 |
| C9 | H31 | 1.090909 |
| C9 | C10 | 1.527767 |
| C10 | C12 | 1.529677 |
| C10 | H33 | 1.090851 |
| C10 | H32 | 1.093662 |
| C11 | C13 | 1.483030 |
| C11 | H35 | 1.094684 |
| C11 | H34 | 1.092698 |
| C12 | C14 | 1.482922 |
| C12 | H37 | 1.094696 |
| C12 | H36 | 1.092625 |
| C13 | C15 | 1.483085 |
| C13 | C14 | 1.333386 |
| C14 | C16 | 1.482591 |
| C17 | C19 | 1.383393 |
| C17 | C18 | 1.390429 |
| C18 | C20 | 1.387901 |
| C18 | H38 | 1.081304 |
| C19 | C22 | 1.378766 |
| C20 | C24 | 1.398017 |
| C21 | C23 | 1.524166 |
| C21 | H39 | 1.095171 |
| C21 | C25 | 1.523112 |
| C21 | H40 | 1.095301 |
| C22 | H43 | 1.081905 |
| C22 | C24 | 1.380972 |
| C23 | H41 | 1.093859 |
| C23 | C26 | 1.515459 |
| C23 | H42 | 1.093039 |
| C25 | C27 | 1.520519 |
| C25 | H44 | 1.094300 |
| C25 | H45 | 1.094216 |
| C26 | H46 | 1.089725 |
| C26 | H47 | 1.092066 |
| C27 | H48 | 1.091979 |
| C27 | H50 | 1.091142 |
| C27 | H49 | 1.091885 |
| C28 | C29 | 1.513401 |
| C28 | H51 | 1.092126 |
| C28 | H52 | 1.095833 |
Solvation input
| CPCM Dielectric | -0.03900227Eh |
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 | -1805.21794732 | Eh |
| Nuclear Repulsion | 2887.64842480 | Eh |
| Electronic Energy | -4692.86637212 | Eh |
| One Electron Energy | -8213.87736193 | Eh |
| Two Electron Energy | 3521.01098982 | Eh |
| Potential Energy | -3604.17545405 | Eh |
| Kinetic Energy | 1798.95750673 | Eh |
| Virial Ratio | 2.00348004 | |
| Dispersion correction | -0.024164226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.47845 | -1.13405 | -1.61250 |
| y | -57.62717 | 56.07176 | -1.55541 |
| z | -28.45669 | 26.10197 | -2.35472 |
| μ [Debye] | 8.26151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21794732 | Eh |
| Final Single Point Energy | -1805.24211154 | |
| CPCM Dielectric | -0.03900227 | Eh |
| Nuclear Repulsion | 2887.6484248 | Eh |
| Dispersion correction | -0.024164226 | Eh |
Report data
This HTML file
