GENERAL INFO
| Title: | flumiclorac-pentyl_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363924 |
| 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 | 1.721807 |
| F2 | C19 | 1.335391 |
| O3 | C15 | 1.201839 |
| O4 | C16 | 1.202647 |
| O5 | C28 | 1.405014 |
| O5 | C20 | 1.344706 |
| O6 | C29 | 1.313854 |
| O6 | C26 | 1.441185 |
| O7 | C29 | 1.205205 |
| N8 | C17 | 1.402725 |
| N8 | C15 | 1.393287 |
| N8 | C16 | 1.394082 |
| C9 | H30 | 1.093710 |
| C9 | H31 | 1.090807 |
| C9 | C11 | 1.530006 |
| C9 | C10 | 1.528421 |
| C10 | H32 | 1.093806 |
| C10 | H33 | 1.090819 |
| C10 | C12 | 1.529853 |
| C11 | H34 | 1.092547 |
| C11 | C13 | 1.483211 |
| C11 | H35 | 1.095116 |
| C12 | H36 | 1.092553 |
| C12 | C14 | 1.483146 |
| C12 | H37 | 1.095016 |
| C13 | C15 | 1.484219 |
| C13 | C14 | 1.333503 |
| C14 | C16 | 1.482663 |
| C17 | C18 | 1.389302 |
| C17 | C19 | 1.382419 |
| C18 | H38 | 1.082159 |
| C18 | C20 | 1.387679 |
| C19 | C22 | 1.379349 |
| C20 | C24 | 1.397590 |
| C21 | H40 | 1.093845 |
| C21 | C23 | 1.526045 |
| C21 | C25 | 1.525021 |
| C21 | H39 | 1.095185 |
| C22 | C24 | 1.382220 |
| C22 | H43 | 1.082004 |
| C23 | H41 | 1.093712 |
| C23 | H42 | 1.093172 |
| C23 | C26 | 1.513407 |
| C25 | H45 | 1.094651 |
| C25 | H44 | 1.093762 |
| C25 | C27 | 1.521403 |
| C26 | H47 | 1.092962 |
| C26 | H46 | 1.090905 |
| C27 | H50 | 1.091974 |
| C27 | H49 | 1.091013 |
| C27 | H48 | 1.092067 |
| C28 | H52 | 1.093834 |
| C28 | H51 | 1.092418 |
| C28 | C29 | 1.517079 |
Solvation input
| CPCM Dielectric | -0.03572954Eh |
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 | -1805.21656146 | Eh |
| Nuclear Repulsion | 3005.47317226 | Eh |
| Electronic Energy | -4810.68973372 | Eh |
| One Electron Energy | -8449.27805134 | Eh |
| Two Electron Energy | 3638.58831762 | Eh |
| Potential Energy | -3604.16783548 | Eh |
| Kinetic Energy | 1798.95127402 | Eh |
| Virial Ratio | 2.00348274 | |
| Dispersion correction | -0.026234710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.71950 | 14.26979 | -1.44971 |
| y | -16.10373 | 15.81205 | -0.29169 |
| z | -49.30339 | 48.18091 | -1.12248 |
| μ [Debye] | 4.71893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21656146 | Eh |
| Final Single Point Energy | -1805.24279617 | |
| CPCM Dielectric | -0.03572954 | Eh |
| Nuclear Repulsion | 3005.47317226 | Eh |
| Dispersion correction | -0.026234710 | Eh |
Report data
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