GENERAL INFO
| Title: | flumiclorac-pentyl_CONF373_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363920 |
| 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 | 1.721448 |
| F2 | C19 | 1.335025 |
| O3 | C15 | 1.202332 |
| O4 | C16 | 1.202984 |
| O5 | C20 | 1.344939 |
| O5 | C28 | 1.405367 |
| O6 | C26 | 1.441217 |
| O6 | C29 | 1.316183 |
| O7 | C29 | 1.202884 |
| N8 | C16 | 1.392951 |
| N8 | C15 | 1.392400 |
| N8 | C17 | 1.403226 |
| C9 | C11 | 1.529781 |
| C9 | H31 | 1.091104 |
| C9 | H30 | 1.094348 |
| C9 | C10 | 1.527916 |
| C10 | H32 | 1.093880 |
| C10 | C12 | 1.530046 |
| C10 | H33 | 1.090908 |
| C11 | C13 | 1.482902 |
| C11 | H34 | 1.092665 |
| C11 | H35 | 1.094947 |
| C12 | H37 | 1.095408 |
| C12 | H36 | 1.092818 |
| C12 | C14 | 1.482944 |
| C13 | C15 | 1.484179 |
| C13 | C14 | 1.333740 |
| C14 | C16 | 1.482747 |
| C17 | C18 | 1.387898 |
| C17 | C19 | 1.381673 |
| C18 | C20 | 1.387569 |
| C18 | H38 | 1.081547 |
| C19 | C22 | 1.379851 |
| C20 | C24 | 1.397228 |
| C21 | H40 | 1.095603 |
| C21 | H39 | 1.094298 |
| C21 | C23 | 1.523957 |
| C21 | C25 | 1.523413 |
| C22 | H43 | 1.082055 |
| C22 | C24 | 1.382569 |
| C23 | H42 | 1.094267 |
| C23 | H41 | 1.094532 |
| C23 | C26 | 1.511330 |
| C25 | H45 | 1.094127 |
| C25 | C27 | 1.520792 |
| C25 | H44 | 1.094353 |
| C26 | H47 | 1.092162 |
| C26 | H46 | 1.092466 |
| C27 | H49 | 1.091883 |
| C27 | H48 | 1.092606 |
| C27 | H50 | 1.091080 |
| C28 | H51 | 1.092407 |
| C28 | H52 | 1.093930 |
| C28 | C29 | 1.519309 |
Solvation input
| CPCM Dielectric | -0.04023140Eh |
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 | -1805.21718763 | Eh |
| Nuclear Repulsion | 3073.68490219 | Eh |
| Electronic Energy | -4878.90208982 | Eh |
| One Electron Energy | -8585.51130336 | Eh |
| Two Electron Energy | 3706.60921354 | Eh |
| Potential Energy | -3604.17565462 | Eh |
| Kinetic Energy | 1798.95846699 | Eh |
| Virial Ratio | 2.00347908 | |
| Dispersion correction | -0.028954506 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.83325 | 30.12028 | -1.71298 |
| y | -45.55719 | 43.57429 | -1.98290 |
| z | -37.20749 | 34.76940 | -2.43809 |
| μ [Debye] | 9.09754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21718763 | Eh |
| Final Single Point Energy | -1805.24614213 | |
| CPCM Dielectric | -0.0402314 | Eh |
| Nuclear Repulsion | 3073.68490219 | Eh |
| Dispersion correction | -0.028954506 | Eh |
Report data
This HTML file
