GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1232_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364031 |
| 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 | 1.721155 |
| F2 | C19 | 1.335390 |
| O3 | C15 | 1.202710 |
| O4 | C16 | 1.201861 |
| O5 | C20 | 1.344982 |
| O5 | C28 | 1.402952 |
| O6 | C29 | 1.316546 |
| O6 | C26 | 1.439917 |
| O7 | C29 | 1.202894 |
| N8 | C17 | 1.402759 |
| N8 | C15 | 1.393621 |
| N8 | C16 | 1.394537 |
| C9 | C11 | 1.530037 |
| C9 | H31 | 1.090860 |
| C9 | H30 | 1.093941 |
| C9 | C10 | 1.528417 |
| C10 | C12 | 1.529937 |
| C10 | H33 | 1.090890 |
| C10 | H32 | 1.093731 |
| C11 | C13 | 1.483148 |
| C11 | H34 | 1.092689 |
| C11 | H35 | 1.094744 |
| C12 | C14 | 1.483013 |
| C12 | H37 | 1.094918 |
| C12 | H36 | 1.092789 |
| C13 | C15 | 1.483337 |
| C13 | C14 | 1.333539 |
| C14 | C16 | 1.482696 |
| C17 | C19 | 1.382512 |
| C17 | C18 | 1.389764 |
| C18 | H38 | 1.081232 |
| C18 | C20 | 1.387647 |
| C19 | C22 | 1.379436 |
| C20 | C24 | 1.397583 |
| C21 | H39 | 1.095372 |
| C21 | C23 | 1.523829 |
| C21 | C25 | 1.523158 |
| C21 | H40 | 1.094164 |
| C22 | H43 | 1.082058 |
| C22 | C24 | 1.381738 |
| C23 | H41 | 1.093843 |
| C23 | C26 | 1.510831 |
| C23 | H42 | 1.094576 |
| C25 | H44 | 1.094467 |
| C25 | C27 | 1.520633 |
| C25 | H45 | 1.094447 |
| C26 | H46 | 1.091898 |
| C26 | H47 | 1.093030 |
| C27 | H49 | 1.092007 |
| C27 | H50 | 1.091886 |
| C27 | H48 | 1.091086 |
| C28 | C29 | 1.515549 |
| C28 | H51 | 1.092989 |
| C28 | H52 | 1.094344 |
Solvation input
| CPCM Dielectric | -0.03986354Eh |
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 | -1805.21834982 | Eh |
| Nuclear Repulsion | 2931.72646251 | Eh |
| Electronic Energy | -4736.94481232 | Eh |
| One Electron Energy | -8301.54829017 | Eh |
| Two Electron Energy | 3564.60347785 | Eh |
| Potential Energy | -3604.17719559 | Eh |
| Kinetic Energy | 1798.95884577 | Eh |
| Virial Ratio | 2.00347951 | |
| Dispersion correction | -0.024507430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.23504 | 11.47350 | -1.76154 |
| y | -53.25117 | 51.38577 | -1.86540 |
| z | -43.94033 | 41.49368 | -2.44665 |
| μ [Debye] | 9.01132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21834982 | Eh |
| Final Single Point Energy | -1805.24285725 | |
| CPCM Dielectric | -0.03986354 | Eh |
| Nuclear Repulsion | 2931.72646251 | Eh |
| Dispersion correction | -0.024507430 | Eh |
Report data
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