GENERAL INFO
| Title: | flumiclorac-pentyl_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363779 |
| 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 | 1.721480 |
| F2 | C19 | 1.335985 |
| O3 | C15 | 1.203920 |
| O4 | C16 | 1.204532 |
| O5 | C28 | 1.406707 |
| O5 | C20 | 1.347254 |
| O6 | C26 | 1.441709 |
| O6 | C29 | 1.311491 |
| O7 | C29 | 1.208056 |
| N8 | C16 | 1.392093 |
| N8 | C17 | 1.403142 |
| N8 | C15 | 1.393814 |
| C9 | C10 | 1.527957 |
| C9 | H30 | 1.090543 |
| C9 | C11 | 1.529684 |
| C9 | H31 | 1.093506 |
| C10 | H32 | 1.090314 |
| C10 | H33 | 1.093465 |
| C10 | C12 | 1.529408 |
| C11 | H35 | 1.092370 |
| C11 | C13 | 1.482562 |
| C11 | H34 | 1.094599 |
| C12 | H37 | 1.092343 |
| C12 | H36 | 1.094662 |
| C12 | C14 | 1.482746 |
| C13 | C15 | 1.481717 |
| C13 | C14 | 1.333924 |
| C14 | C16 | 1.481823 |
| C17 | C19 | 1.383023 |
| C17 | C18 | 1.390040 |
| C18 | H38 | 1.081686 |
| C18 | C20 | 1.387399 |
| C19 | C22 | 1.378720 |
| C20 | C24 | 1.397437 |
| C21 | H40 | 1.094094 |
| C21 | C25 | 1.525464 |
| C21 | C23 | 1.525416 |
| C21 | H39 | 1.094304 |
| C22 | H43 | 1.081715 |
| C22 | C24 | 1.381858 |
| C23 | H41 | 1.093617 |
| C23 | C26 | 1.510769 |
| C23 | H42 | 1.093250 |
| C25 | H45 | 1.094408 |
| C25 | C27 | 1.522242 |
| C25 | H44 | 1.092306 |
| C26 | H46 | 1.091560 |
| C26 | H47 | 1.091864 |
| C27 | H49 | 1.090838 |
| C27 | H50 | 1.092790 |
| C27 | H48 | 1.090664 |
| C28 | H51 | 1.091695 |
| C28 | C29 | 1.514240 |
| C28 | H52 | 1.094362 |
Solvation input
| CPCM Dielectric | -0.04452196Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20529654 | Eh |
| Nuclear Repulsion | 3117.76704297 | Eh |
| Electronic Energy | -4922.97233950 | Eh |
| One Electron Energy | -8673.75557179 | Eh |
| Two Electron Energy | 3750.78323229 | Eh |
| Potential Energy | -3604.15736378 | Eh |
| Kinetic Energy | 1798.95206724 | Eh |
| Virial Ratio | 2.00347604 | |
| Dispersion correction | -0.030419835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.57881 | 16.79693 | -1.78189 |
| y | -1.12874 | 0.88196 | -0.24677 |
| z | 32.49337 | -31.49612 | 0.99725 |
| μ [Debye] | 5.22803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20529654 | Eh |
| Final Single Point Energy | -1805.23571637 | |
| CPCM Dielectric | -0.04452196 | Eh |
| Nuclear Repulsion | 3117.76704297 | Eh |
| Dispersion correction | -0.030419835 | Eh |
Report data
This HTML file
