GENERAL INFO
| Title: | flumiclorac-pentyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363823 |
| 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 | 1.721766 |
| F2 | C19 | 1.335481 |
| O3 | C15 | 1.204316 |
| O4 | C16 | 1.204465 |
| O5 | C20 | 1.347263 |
| O5 | C28 | 1.407033 |
| O6 | C29 | 1.313295 |
| O6 | C26 | 1.446005 |
| O7 | C29 | 1.207995 |
| N8 | C15 | 1.393235 |
| N8 | C16 | 1.393098 |
| N8 | C17 | 1.403299 |
| C9 | C10 | 1.527691 |
| C9 | C11 | 1.529229 |
| C9 | H31 | 1.090433 |
| C9 | H30 | 1.093509 |
| C10 | H33 | 1.090516 |
| C10 | H32 | 1.094261 |
| C10 | C12 | 1.529232 |
| C11 | H35 | 1.094956 |
| C11 | H34 | 1.092337 |
| C11 | C13 | 1.482309 |
| C12 | C14 | 1.482544 |
| C12 | H37 | 1.094556 |
| C12 | H36 | 1.092449 |
| C13 | C15 | 1.482569 |
| C13 | C14 | 1.333601 |
| C14 | C16 | 1.480826 |
| C17 | C19 | 1.381972 |
| C17 | C18 | 1.389786 |
| C18 | H38 | 1.081780 |
| C18 | C20 | 1.386438 |
| C19 | C22 | 1.379672 |
| C20 | C24 | 1.397522 |
| C21 | H39 | 1.093651 |
| C21 | C23 | 1.525214 |
| C21 | H40 | 1.093525 |
| C21 | C25 | 1.523315 |
| C22 | C24 | 1.381615 |
| C22 | H43 | 1.081761 |
| C23 | H41 | 1.093028 |
| C23 | H42 | 1.094131 |
| C23 | C26 | 1.514234 |
| C25 | C27 | 1.522199 |
| C25 | H44 | 1.094155 |
| C25 | H45 | 1.093047 |
| C26 | H46 | 1.088606 |
| C26 | H47 | 1.089686 |
| C27 | H50 | 1.092544 |
| C27 | H48 | 1.090781 |
| C27 | H49 | 1.092187 |
| C28 | C29 | 1.515803 |
| C28 | H52 | 1.092061 |
| C28 | H51 | 1.093504 |
Solvation input
| CPCM Dielectric | -0.04430594Eh |
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 | -1805.20463105 | Eh |
| Nuclear Repulsion | 3152.32813078 | Eh |
| Electronic Energy | -4957.53276182 | Eh |
| One Electron Energy | -8742.50443549 | Eh |
| Two Electron Energy | 3784.97167367 | Eh |
| Potential Energy | -3604.14900217 | Eh |
| Kinetic Energy | 1798.94437112 | Eh |
| Virial Ratio | 2.00347996 | |
| Dispersion correction | -0.032930502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.27049 | 28.75760 | -1.51289 |
| y | -33.67689 | 32.80009 | -0.87679 |
| z | -27.64072 | 26.57220 | -1.06852 |
| μ [Debye] | 5.20872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20463105 | Eh |
| Final Single Point Energy | -1805.23756155 | |
| CPCM Dielectric | -0.04430594 | Eh |
| Nuclear Repulsion | 3152.32813078 | Eh |
| Dispersion correction | -0.032930502 | Eh |
Report data
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