GENERAL INFO
| Title: | flumiclorac-pentyl_CONF617_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363875 |
| 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 | 1.720982 |
| F2 | C19 | 1.335846 |
| O3 | C15 | 1.202338 |
| O4 | C16 | 1.202263 |
| O5 | C20 | 1.344505 |
| O5 | C28 | 1.404533 |
| O6 | C26 | 1.438850 |
| O6 | C29 | 1.313454 |
| O7 | C29 | 1.204746 |
| N8 | C17 | 1.403073 |
| N8 | C15 | 1.394028 |
| N8 | C16 | 1.393192 |
| C9 | C10 | 1.527976 |
| C9 | H31 | 1.090798 |
| C9 | H30 | 1.093730 |
| C9 | C11 | 1.531016 |
| C10 | C12 | 1.529499 |
| C10 | H33 | 1.090730 |
| C10 | H32 | 1.093569 |
| C11 | C13 | 1.483122 |
| C11 | H35 | 1.094529 |
| C11 | H34 | 1.093039 |
| C12 | C14 | 1.482621 |
| C12 | H36 | 1.092703 |
| C12 | H37 | 1.094843 |
| C13 | C15 | 1.483752 |
| C13 | C14 | 1.333371 |
| C14 | C16 | 1.482889 |
| C17 | C19 | 1.382216 |
| C17 | C18 | 1.389887 |
| C18 | H38 | 1.081933 |
| C18 | C20 | 1.387228 |
| C19 | C22 | 1.379930 |
| C20 | C24 | 1.398034 |
| C21 | C23 | 1.524531 |
| C21 | H40 | 1.095581 |
| C21 | H39 | 1.094015 |
| C21 | C25 | 1.522811 |
| C22 | H43 | 1.082006 |
| C22 | C24 | 1.381784 |
| C23 | H41 | 1.094380 |
| C23 | C26 | 1.511695 |
| C23 | H42 | 1.093743 |
| C25 | C27 | 1.521578 |
| C25 | H45 | 1.094345 |
| C25 | H44 | 1.094342 |
| C26 | H47 | 1.092564 |
| C26 | H46 | 1.092164 |
| C27 | H50 | 1.090987 |
| C27 | H49 | 1.091939 |
| C27 | H48 | 1.091986 |
| C28 | C29 | 1.516960 |
| C28 | H51 | 1.092419 |
| C28 | H52 | 1.094331 |
Solvation input
| CPCM Dielectric | -0.03662780Eh |
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 | -1805.21755281 | Eh |
| Nuclear Repulsion | 2988.52844059 | Eh |
| Electronic Energy | -4793.74599340 | Eh |
| One Electron Energy | -8415.12077021 | Eh |
| Two Electron Energy | 3621.37477681 | Eh |
| Potential Energy | -3604.17506012 | Eh |
| Kinetic Energy | 1798.95750731 | Eh |
| Virial Ratio | 2.00347982 | |
| Dispersion correction | -0.025636271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.39045 | -9.58359 | -1.19314 |
| y | -27.12406 | 26.29590 | -0.82816 |
| z | 26.31882 | -25.32854 | 0.99028 |
| μ [Debye] | 4.46815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21755281 | Eh |
| Final Single Point Energy | -1805.24318908 | |
| CPCM Dielectric | -0.0366278 | Eh |
| Nuclear Repulsion | 2988.52844059 | Eh |
| Dispersion correction | -0.025636271 | Eh |
Report data
This HTML file
