GENERAL INFO
| Title: | flumiclorac-pentyl_CONF415_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363909 |
| 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 | 1.721384 |
| F2 | C19 | 1.335741 |
| O3 | C15 | 1.202196 |
| O4 | C16 | 1.202821 |
| O5 | C28 | 1.404850 |
| O5 | C20 | 1.344325 |
| O6 | C26 | 1.440167 |
| O6 | C29 | 1.313203 |
| O7 | C29 | 1.205003 |
| N8 | C17 | 1.402902 |
| N8 | C16 | 1.393068 |
| N8 | C15 | 1.392464 |
| C9 | H30 | 1.093655 |
| C9 | H31 | 1.090740 |
| C9 | C10 | 1.527879 |
| C9 | C11 | 1.530021 |
| C10 | C12 | 1.530079 |
| C10 | H33 | 1.090786 |
| C10 | H32 | 1.093722 |
| C11 | H34 | 1.092630 |
| C11 | H35 | 1.094864 |
| C11 | C13 | 1.482940 |
| C12 | C14 | 1.483439 |
| C12 | H36 | 1.092617 |
| C12 | H37 | 1.094826 |
| C13 | C14 | 1.333819 |
| C13 | C15 | 1.483551 |
| C14 | C16 | 1.483867 |
| C17 | C19 | 1.382266 |
| C17 | C18 | 1.388617 |
| C18 | H38 | 1.082338 |
| C18 | C20 | 1.387646 |
| C19 | C22 | 1.379004 |
| C20 | C24 | 1.397578 |
| C21 | C23 | 1.524895 |
| C21 | H39 | 1.095196 |
| C21 | C25 | 1.525933 |
| C21 | H40 | 1.093818 |
| C22 | H43 | 1.081915 |
| C22 | C24 | 1.382402 |
| C23 | H41 | 1.092740 |
| C23 | C26 | 1.511156 |
| C23 | H42 | 1.094042 |
| C25 | C27 | 1.521796 |
| C25 | H45 | 1.093115 |
| C25 | H44 | 1.094254 |
| C26 | H46 | 1.092163 |
| C26 | H47 | 1.092378 |
| C27 | H50 | 1.091012 |
| C27 | H49 | 1.092149 |
| C27 | H48 | 1.091111 |
| C28 | H51 | 1.092095 |
| C28 | H52 | 1.094766 |
| C28 | C29 | 1.516650 |
Solvation input
| CPCM Dielectric | -0.03597063Eh |
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 | -1805.21662201 | Eh |
| Nuclear Repulsion | 3024.53298819 | Eh |
| Electronic Energy | -4829.74961020 | Eh |
| One Electron Energy | -8487.32683235 | Eh |
| Two Electron Energy | 3657.57722215 | Eh |
| Potential Energy | -3604.17894848 | Eh |
| Kinetic Energy | 1798.96232647 | Eh |
| Virial Ratio | 2.00347661 | |
| Dispersion correction | -0.026669060 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.99747 | 13.33800 | -1.65947 |
| y | 14.42226 | -13.94663 | 0.47563 |
| z | -41.65456 | 40.77220 | -0.88236 |
| μ [Debye] | 4.92783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21662201 | Eh |
| Final Single Point Energy | -1805.24329107 | |
| CPCM Dielectric | -0.03597063 | Eh |
| Nuclear Repulsion | 3024.53298819 | Eh |
| Dispersion correction | -0.026669060 | Eh |
Report data
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