GENERAL INFO
| Title: | flumiclorac-pentyl_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363876 |
| 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 | 1.721181 |
| F2 | C19 | 1.335110 |
| O3 | C15 | 1.202886 |
| O4 | C16 | 1.202408 |
| O5 | C28 | 1.405326 |
| O5 | C20 | 1.344619 |
| O6 | C26 | 1.442470 |
| O6 | C29 | 1.316634 |
| O7 | C29 | 1.204875 |
| N8 | C17 | 1.403082 |
| N8 | C16 | 1.392411 |
| N8 | C15 | 1.391937 |
| C9 | H30 | 1.090633 |
| C9 | H31 | 1.093553 |
| C9 | C10 | 1.528100 |
| C9 | C11 | 1.529618 |
| C10 | H32 | 1.090695 |
| C10 | H33 | 1.093600 |
| C10 | C12 | 1.530082 |
| C11 | H34 | 1.095028 |
| C11 | H35 | 1.092815 |
| C11 | C13 | 1.483020 |
| C12 | H36 | 1.094953 |
| C12 | C14 | 1.482706 |
| C12 | H37 | 1.092799 |
| C13 | C15 | 1.482991 |
| C13 | C14 | 1.333830 |
| C14 | C16 | 1.484176 |
| C17 | C19 | 1.381317 |
| C17 | C18 | 1.389172 |
| C18 | H38 | 1.081883 |
| C18 | C20 | 1.387643 |
| C19 | C22 | 1.379831 |
| C20 | C24 | 1.398063 |
| C21 | C23 | 1.525911 |
| C21 | C25 | 1.523230 |
| C21 | H39 | 1.095812 |
| C21 | H40 | 1.094798 |
| C22 | H43 | 1.082092 |
| C22 | C24 | 1.381587 |
| C23 | H42 | 1.093364 |
| C23 | C26 | 1.519949 |
| C23 | H41 | 1.094631 |
| C25 | C27 | 1.520968 |
| C25 | H44 | 1.092935 |
| C25 | H45 | 1.093398 |
| C26 | H46 | 1.090685 |
| C26 | H47 | 1.090103 |
| C27 | H48 | 1.091656 |
| C27 | H50 | 1.092434 |
| C27 | H49 | 1.092356 |
| C28 | H51 | 1.092803 |
| C28 | H52 | 1.093608 |
| C28 | C29 | 1.517715 |
Solvation input
| CPCM Dielectric | -0.03584635Eh |
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 | -1805.21448079 | Eh |
| Nuclear Repulsion | 3132.55389873 | Eh |
| Electronic Energy | -4937.76837952 | Eh |
| One Electron Energy | -8703.43664920 | Eh |
| Two Electron Energy | 3765.66826968 | Eh |
| Potential Energy | -3604.16885524 | Eh |
| Kinetic Energy | 1798.95437445 | Eh |
| Virial Ratio | 2.00347986 | |
| Dispersion correction | -0.031373757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.86260 | 16.49141 | -1.37119 |
| y | -32.06540 | 30.96630 | -1.09909 |
| z | 5.02087 | -5.14595 | -0.12509 |
| μ [Debye] | 4.47805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21448079 | Eh |
| Final Single Point Energy | -1805.24585455 | |
| CPCM Dielectric | -0.03584635 | Eh |
| Nuclear Repulsion | 3132.55389873 | Eh |
| Dispersion correction | -0.031373757 | Eh |
Report data
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