GENERAL INFO
| Title: | flumiclorac-pentyl_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363998 |
| 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 | 1.721368 |
| F2 | C19 | 1.335136 |
| O3 | C15 | 1.202702 |
| O4 | C16 | 1.202054 |
| O5 | C28 | 1.404929 |
| O5 | C20 | 1.344233 |
| O6 | C29 | 1.313721 |
| O6 | C26 | 1.441522 |
| O7 | C29 | 1.205282 |
| N8 | C17 | 1.402772 |
| N8 | C16 | 1.393303 |
| N8 | C15 | 1.393145 |
| C9 | H30 | 1.090900 |
| C9 | C10 | 1.527872 |
| C9 | C11 | 1.529719 |
| C9 | H31 | 1.093781 |
| C10 | H32 | 1.090888 |
| C10 | H33 | 1.093881 |
| C10 | C12 | 1.529898 |
| C11 | H35 | 1.092721 |
| C11 | H34 | 1.094992 |
| C11 | C13 | 1.483186 |
| C12 | C14 | 1.483322 |
| C12 | H37 | 1.092623 |
| C12 | H36 | 1.094851 |
| C13 | C15 | 1.483355 |
| C13 | C14 | 1.333701 |
| C14 | C16 | 1.483769 |
| C17 | C19 | 1.382127 |
| C17 | C18 | 1.389393 |
| C18 | H38 | 1.082043 |
| C18 | C20 | 1.387670 |
| C19 | C22 | 1.379378 |
| C20 | C24 | 1.397657 |
| C21 | C25 | 1.523274 |
| C21 | C23 | 1.523384 |
| C21 | H39 | 1.095672 |
| C21 | H40 | 1.094231 |
| C22 | H43 | 1.082045 |
| C22 | C24 | 1.381971 |
| C23 | C26 | 1.510146 |
| C23 | H41 | 1.094026 |
| C23 | H42 | 1.094343 |
| C25 | H45 | 1.094267 |
| C25 | C27 | 1.520877 |
| C25 | H44 | 1.094547 |
| C26 | H47 | 1.092068 |
| C26 | H46 | 1.092221 |
| C27 | H49 | 1.092036 |
| C27 | H48 | 1.091993 |
| C27 | H50 | 1.091048 |
| C28 | H52 | 1.092371 |
| C28 | H51 | 1.094132 |
| C28 | C29 | 1.516849 |
Solvation input
| CPCM Dielectric | -0.03573150Eh |
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 | -1805.21786510 | Eh |
| Nuclear Repulsion | 2998.39045635 | Eh |
| Electronic Energy | -4803.60832145 | Eh |
| One Electron Energy | -8435.11779212 | Eh |
| Two Electron Energy | 3631.50947067 | Eh |
| Potential Energy | -3604.17786796 | Eh |
| Kinetic Energy | 1798.96000285 | Eh |
| Virial Ratio | 2.00347860 | |
| Dispersion correction | -0.026068848 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.13080 | 1.61882 | -1.51198 |
| y | -34.34745 | 33.39748 | -0.94997 |
| z | -23.27633 | 22.91593 | -0.36040 |
| μ [Debye] | 4.63027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2178651 | Eh |
| Final Single Point Energy | -1805.24393395 | |
| CPCM Dielectric | -0.0357315 | Eh |
| Nuclear Repulsion | 2998.39045635 | Eh |
| Dispersion correction | -0.026068848 | Eh |
Report data
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