GENERAL INFO
| Title: | flumiclorac-pentyl_CONF984_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363844 |
| 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 | 1.721900 |
| F2 | C19 | 1.335673 |
| O3 | C15 | 1.202428 |
| O4 | C16 | 1.202050 |
| O5 | C20 | 1.343852 |
| O5 | C28 | 1.402262 |
| O6 | C29 | 1.318918 |
| O6 | C26 | 1.439201 |
| O7 | C29 | 1.202620 |
| N8 | C17 | 1.403358 |
| N8 | C16 | 1.393245 |
| N8 | C15 | 1.392963 |
| C9 | H31 | 1.093859 |
| C9 | H30 | 1.090857 |
| C9 | C10 | 1.527912 |
| C9 | C11 | 1.529722 |
| C10 | H33 | 1.093738 |
| C10 | H32 | 1.090837 |
| C10 | C12 | 1.529979 |
| C11 | C13 | 1.483141 |
| C11 | H34 | 1.095113 |
| C11 | H35 | 1.092921 |
| C12 | C14 | 1.483086 |
| C12 | H37 | 1.092759 |
| C12 | H36 | 1.095009 |
| C13 | C15 | 1.483168 |
| C13 | C14 | 1.333647 |
| C14 | C16 | 1.483540 |
| C17 | C19 | 1.382591 |
| C17 | C18 | 1.389346 |
| C18 | H38 | 1.081417 |
| C18 | C20 | 1.387401 |
| C19 | C22 | 1.379121 |
| C20 | C24 | 1.398046 |
| C21 | H39 | 1.095175 |
| C21 | H40 | 1.095216 |
| C21 | C23 | 1.524301 |
| C21 | C25 | 1.523415 |
| C22 | H43 | 1.081993 |
| C22 | C24 | 1.381944 |
| C23 | H42 | 1.093907 |
| C23 | C26 | 1.515127 |
| C23 | H41 | 1.093269 |
| C25 | H45 | 1.094215 |
| C25 | C27 | 1.520609 |
| C25 | H44 | 1.094172 |
| C26 | H46 | 1.092015 |
| C26 | H47 | 1.089801 |
| C27 | H50 | 1.091946 |
| C27 | H49 | 1.091958 |
| C27 | H48 | 1.090977 |
| C28 | H52 | 1.092427 |
| C28 | C29 | 1.514238 |
| C28 | H51 | 1.095364 |
Solvation input
| CPCM Dielectric | -0.03940928Eh |
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 | -1805.21825374 | Eh |
| Nuclear Repulsion | 2893.03091893 | Eh |
| Electronic Energy | -4698.24917268 | Eh |
| One Electron Energy | -8224.55336730 | Eh |
| Two Electron Energy | 3526.30419462 | Eh |
| Potential Energy | -3604.17429104 | Eh |
| Kinetic Energy | 1798.95603730 | Eh |
| Virial Ratio | 2.00348103 | |
| Dispersion correction | -0.024225481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.21419 | 2.72281 | -1.49138 |
| y | -44.42564 | 41.57607 | -2.84957 |
| z | -49.13613 | 48.35765 | -0.77849 |
| μ [Debye] | 8.41113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21825374 | Eh |
| Final Single Point Energy | -1805.24247923 | |
| CPCM Dielectric | -0.03940928 | Eh |
| Nuclear Repulsion | 2893.03091893 | Eh |
| Dispersion correction | -0.024225481 | Eh |
Report data
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