GENERAL INFO
| Title: | flumiclorac-pentyl_CONF414_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363910 |
| 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 | 1.721779 |
| F2 | C19 | 1.335243 |
| O3 | C15 | 1.202859 |
| O4 | C16 | 1.202308 |
| O5 | C20 | 1.344573 |
| O5 | C28 | 1.405348 |
| O6 | C29 | 1.313298 |
| O6 | C26 | 1.439974 |
| O7 | C29 | 1.205085 |
| N8 | C17 | 1.402588 |
| N8 | C16 | 1.392697 |
| N8 | C15 | 1.393753 |
| C9 | C10 | 1.528235 |
| C9 | H30 | 1.093834 |
| C9 | C11 | 1.529691 |
| C9 | H31 | 1.090901 |
| C10 | H33 | 1.090913 |
| C10 | C12 | 1.530068 |
| C10 | H32 | 1.093910 |
| C11 | H34 | 1.092670 |
| C11 | H35 | 1.095002 |
| C11 | C13 | 1.483445 |
| C12 | C14 | 1.483239 |
| C12 | H36 | 1.092627 |
| C12 | H37 | 1.094972 |
| C13 | C15 | 1.482839 |
| C13 | C14 | 1.333796 |
| C14 | C16 | 1.484292 |
| C17 | C19 | 1.382112 |
| C17 | C18 | 1.388678 |
| C18 | H38 | 1.082016 |
| C18 | C20 | 1.387674 |
| C19 | C22 | 1.379195 |
| C20 | C24 | 1.397380 |
| C21 | C25 | 1.525850 |
| C21 | C23 | 1.525099 |
| C21 | H39 | 1.095636 |
| C21 | H40 | 1.094183 |
| C22 | C24 | 1.382510 |
| C22 | H43 | 1.081975 |
| C23 | H41 | 1.093096 |
| C23 | H42 | 1.094267 |
| C23 | C26 | 1.511372 |
| C25 | C27 | 1.522039 |
| C25 | H44 | 1.094484 |
| C25 | H45 | 1.093220 |
| C26 | H46 | 1.092512 |
| C26 | H47 | 1.092249 |
| C27 | H48 | 1.091073 |
| C27 | H49 | 1.091196 |
| C27 | H50 | 1.092286 |
| C28 | C29 | 1.516749 |
| C28 | H51 | 1.092349 |
| C28 | H52 | 1.094221 |
Solvation input
| CPCM Dielectric | -0.03577655Eh |
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 | -1805.21649017 | Eh |
| Nuclear Repulsion | 3025.58290713 | Eh |
| Electronic Energy | -4830.79939730 | Eh |
| One Electron Energy | -8489.47026413 | Eh |
| Two Electron Energy | 3658.67086683 | Eh |
| Potential Energy | -3604.17181435 | Eh |
| Kinetic Energy | 1798.95532418 | Eh |
| Virial Ratio | 2.00348045 | |
| Dispersion correction | -0.026694207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.77561 | 12.20110 | -1.57451 |
| y | -40.79774 | 39.86081 | -0.93693 |
| z | -19.91035 | 19.33555 | -0.57480 |
| μ [Debye] | 4.88086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21649017 | Eh |
| Final Single Point Energy | -1805.24318438 | |
| CPCM Dielectric | -0.03577655 | Eh |
| Nuclear Repulsion | 3025.58290713 | Eh |
| Dispersion correction | -0.026694207 | Eh |
Report data
This HTML file
