GENERAL INFO
| Title: | flumiclorac-pentyl_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363782 |
| 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 | 1.721230 |
| F2 | C19 | 1.335242 |
| O3 | C15 | 1.204844 |
| O4 | C16 | 1.203803 |
| O5 | C20 | 1.351038 |
| O5 | C28 | 1.409537 |
| O6 | C29 | 1.314713 |
| O6 | C26 | 1.443406 |
| O7 | C29 | 1.206748 |
| N8 | C17 | 1.402096 |
| N8 | C16 | 1.392658 |
| N8 | C15 | 1.394058 |
| C9 | C11 | 1.529693 |
| C9 | H30 | 1.090299 |
| C9 | H31 | 1.093309 |
| C9 | C10 | 1.528311 |
| C10 | H32 | 1.090252 |
| C10 | C12 | 1.529637 |
| C10 | H33 | 1.093285 |
| C11 | C13 | 1.482516 |
| C11 | H34 | 1.094391 |
| C11 | H35 | 1.092496 |
| C12 | H37 | 1.092447 |
| C12 | H36 | 1.094478 |
| C12 | C14 | 1.482234 |
| C13 | C15 | 1.480711 |
| C13 | C14 | 1.333488 |
| C14 | C16 | 1.482869 |
| C17 | C19 | 1.383081 |
| C17 | C18 | 1.387773 |
| C18 | C20 | 1.386621 |
| C18 | H38 | 1.081931 |
| C19 | C22 | 1.378621 |
| C20 | C24 | 1.394695 |
| C21 | H40 | 1.092943 |
| C21 | H39 | 1.093958 |
| C21 | C25 | 1.526405 |
| C21 | C23 | 1.527283 |
| C22 | C24 | 1.382476 |
| C22 | H43 | 1.081834 |
| C23 | H42 | 1.093392 |
| C23 | H41 | 1.093073 |
| C23 | C26 | 1.512762 |
| C25 | H45 | 1.093163 |
| C25 | H44 | 1.093192 |
| C25 | C27 | 1.522301 |
| C26 | H46 | 1.091937 |
| C26 | H47 | 1.091039 |
| C27 | H50 | 1.091180 |
| C27 | H48 | 1.090912 |
| C27 | H49 | 1.092327 |
| C28 | C29 | 1.518191 |
| C28 | H52 | 1.091826 |
| C28 | H51 | 1.092682 |
Solvation input
| CPCM Dielectric | -0.04450266Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20356824 | Eh |
| Nuclear Repulsion | 3160.64716877 | Eh |
| Electronic Energy | -4965.85073701 | Eh |
| One Electron Energy | -8759.99686016 | Eh |
| Two Electron Energy | 3794.14612315 | Eh |
| Potential Energy | -3604.16159594 | Eh |
| Kinetic Energy | 1798.95802770 | Eh |
| Virial Ratio | 2.00347175 | |
| Dispersion correction | -0.032342564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.19737 | 19.67046 | -1.52691 |
| y | -24.10971 | 23.31038 | -0.79933 |
| z | -20.71247 | 20.24685 | -0.46563 |
| μ [Debye] | 4.53780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20356824 | Eh |
| Final Single Point Energy | -1805.2359108 | |
| CPCM Dielectric | -0.04450266 | Eh |
| Nuclear Repulsion | 3160.64716877 | Eh |
| Dispersion correction | -0.032342564 | Eh |
Report data
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