GENERAL INFO
| Title: | flumiclorac-pentyl_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364047 |
| 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 | 1.721543 |
| F2 | C19 | 1.335988 |
| O3 | C15 | 1.202602 |
| O4 | C16 | 1.202079 |
| O5 | C20 | 1.345538 |
| O5 | C28 | 1.402826 |
| O6 | C26 | 1.440646 |
| O6 | C29 | 1.318339 |
| O7 | C29 | 1.202428 |
| N8 | C16 | 1.393477 |
| N8 | C15 | 1.393228 |
| N8 | C17 | 1.404233 |
| C9 | C10 | 1.527941 |
| C9 | H30 | 1.093553 |
| C9 | H31 | 1.090562 |
| C9 | C11 | 1.529485 |
| C10 | H32 | 1.093636 |
| C10 | H33 | 1.090848 |
| C10 | C12 | 1.529693 |
| C11 | H34 | 1.092420 |
| C11 | H35 | 1.095052 |
| C11 | C13 | 1.483386 |
| C12 | H37 | 1.095218 |
| C12 | C14 | 1.482798 |
| C12 | H36 | 1.092691 |
| C13 | C14 | 1.333478 |
| C13 | C15 | 1.484655 |
| C14 | C16 | 1.482743 |
| C17 | C18 | 1.388610 |
| C17 | C19 | 1.383040 |
| C18 | C20 | 1.389286 |
| C18 | H38 | 1.082264 |
| C19 | C22 | 1.378250 |
| C20 | C24 | 1.397175 |
| C21 | C23 | 1.524128 |
| C21 | H40 | 1.094312 |
| C21 | H39 | 1.095598 |
| C21 | C25 | 1.522616 |
| C22 | C24 | 1.382168 |
| C22 | H43 | 1.081894 |
| C23 | H42 | 1.093581 |
| C23 | H41 | 1.094254 |
| C23 | C26 | 1.516964 |
| C25 | H44 | 1.094169 |
| C25 | H45 | 1.094810 |
| C25 | C27 | 1.520397 |
| C26 | H47 | 1.089482 |
| C26 | H46 | 1.091342 |
| C27 | H48 | 1.091749 |
| C27 | H49 | 1.092042 |
| C27 | H50 | 1.090549 |
| C28 | H51 | 1.092288 |
| C28 | H52 | 1.094689 |
| C28 | C29 | 1.516817 |
Solvation input
| CPCM Dielectric | -0.04013802Eh |
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 | -1805.21584928 | Eh |
| Nuclear Repulsion | 3126.66263375 | Eh |
| Electronic Energy | -4931.87848303 | Eh |
| One Electron Energy | -8691.33431728 | Eh |
| Two Electron Energy | 3759.45583425 | Eh |
| Potential Energy | -3604.18035503 | Eh |
| Kinetic Energy | 1798.96450576 | Eh |
| Virial Ratio | 2.00347497 | |
| Dispersion correction | -0.032085779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.24103 | 31.58742 | -1.65361 |
| y | -42.39495 | 40.33783 | -2.05712 |
| z | -25.78633 | 23.67855 | -2.10778 |
| μ [Debye] | 8.58543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21584928 | Eh |
| Final Single Point Energy | -1805.24793506 | |
| CPCM Dielectric | -0.04013802 | Eh |
| Nuclear Repulsion | 3126.66263375 | Eh |
| Dispersion correction | -0.032085779 | Eh |
Report data
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